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2-cyclopentyl-1-[4-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
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ChemBase ID:
340641
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Molecular Formular:
C24H33N3O2S
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Molecular Mass:
427.60272
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Monoisotopic Mass:
427.22934831
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SMILES and InChIs
SMILES:
N1(C(=O)CC2CCCC2)CCC(Oc2cc(CN(Cc3nccs3)C)ccc2)CC1
Canonical SMILES:
CN(Cc1nccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
InChI:
InChI=1S/C24H33N3O2S/c1-26(18-23-25-11-14-30-23)17-20-7-4-8-22(15-20)29-21-9-12-27(13-10-21)24(28)16-19-5-2-3-6-19/h4,7-8,11,14-15,19,21H,2-3,5-6,9-10,12-13,16-18H2,1H3
InChIKey:
JIRIEGNUTPKMSZ-UHFFFAOYSA-N
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Cite this record
CBID:340641 http://www.chembase.cn/molecule-340641.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyclopentyl-1-[4-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
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IUPAC Traditional name
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2-cyclopentyl-1-[4-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
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Synonyms
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(3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)methyl(1,3-thiazol-2-ylmethyl)amine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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2.164823
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LogD (pH = 7.4)
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3.256445
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Log P
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3.324639
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Molar Refractivity
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121.1105 cm3
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Polarizability
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47.26923 Å3
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Polar Surface Area
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45.67 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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2.36
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LOG S
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-4.09
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Polar Surface Area
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45.67 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent