3-(4-chlorobenzoyl)-1-[(4-methoxyphenyl)methyl]piperidine

• ChemBase ID: 855795
• Molecular Formular: C20H22ClNO2
• Molecular Mass: 343.84718
• Monoisotopic Mass: 343.13390663
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO2/c1-24-19-10-4-15(5-11-19)13-22-12-2-3-17(14-22)20(23)16-6-8-18(21)9-7-16/h4-11,17H,2-3,12-14H2,1H3
• InChIKey: MKVMXKRCNXAQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-[(4-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-[(4-methoxyphenyl)methyl]piperidine
• Synonyms: (4-chlorophenyl)[1-(4-methoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.451553
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.890783
• LogD (pH = 7.4): 3.6533058
• Log P: 4.344273
• Molar Refractivity: 97.9137 cm^3
• Polarizability: 38.042915 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.84
• LOG S: -3.42
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4