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1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
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ChemBase ID:
420141
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Molecular Formular:
C18H22ClNO5
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Molecular Mass:
367.82398
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Monoisotopic Mass:
367.11865049
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SMILES and InChIs
SMILES:
C1(C(=O)O)(CN(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CCC1)CC
Canonical SMILES:
CCC1(CCCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl)C(=O)O
InChI:
InChI=1S/C18H22ClNO5/c1-2-18(17(22)23)4-3-5-20(11-18)16(21)9-12-8-14-15(10-13(12)19)25-7-6-24-14/h8,10H,2-7,9,11H2,1H3,(H,22,23)
InChIKey:
NYWAIXWXYBNQTC-UHFFFAOYSA-N
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Cite this record
CBID:420141 http://www.chembase.cn/molecule-420141.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
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IUPAC Traditional name
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1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
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Synonyms
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1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
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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)
Acid pKa
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3.8753073
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.96867543
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LogD (pH = 7.4)
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-0.62799263
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Log P
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2.598182
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Molar Refractivity
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92.0733 cm3
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Polarizability
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36.010002 Å3
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Polar Surface Area
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76.07 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.13
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LOG S
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-4.55
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Polar Surface Area
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76.07 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent