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(2R,6S)-4-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
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ChemBase ID:
323947
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Molecular Formular:
C24H33N3O4
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Molecular Mass:
427.53652
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Monoisotopic Mass:
427.24710655
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SMILES and InChIs
SMILES:
c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
InChI:
InChI=1S/C24H33N3O4/c1-16-5-6-21(11-17(16)2)29-15-22-12-23(25-31-22)24(28)26-9-7-20(8-10-26)27-13-18(3)30-19(4)14-27/h5-6,11-12,18-20H,7-10,13-15H2,1-4H3/t18-,19+
InChIKey:
VLACFBTWAFBDIK-KDURUIRLSA-N
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Cite this record
CBID:323947 http://www.chembase.cn/molecule-323947.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6S)-4-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
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IUPAC Traditional name
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(2R,6S)-4-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
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Synonyms
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(2R*,6S*)-4-[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-2,6-dimethylmorpholine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.83090794
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LogD (pH = 7.4)
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2.5764258
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Log P
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3.1767354
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Molar Refractivity
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120.3987 cm3
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Polarizability
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45.823227 Å3
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Polar Surface Area
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68.04 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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2.6
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LOG S
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-4.23
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Polar Surface Area
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68.04 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent