3-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 833357
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H20ClNO2/c20-17-8-6-15(7-9-17)19(23)16-4-2-10-21(13-16)12-14-3-1-5-18(22)11-14/h1,3,5-9,11,16,22H,2,4,10,12-13H2
• InChIKey: RGFSVZWCNHXBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: (4-chlorophenyl)[1-(3-hydroxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9733894
• LogD (pH = 7.4): 3.6858892
• Log P: 4.032514
• Molar Refractivity: 93.4314 cm^3
• Polarizability: 36.128384 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -3.54
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4