3-(3-chlorobenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 687715
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: C(=O)(C1CN(Cc2cc(cc(c2)OC)OC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2cccc(c2)Cl)cc(c1)OC
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-9-15(10-20(12-19)26-2)13-23-8-4-6-17(14-23)21(24)16-5-3-7-18(22)11-16/h3,5,7,9-12,17H,4,6,8,13-14H2,1-2H3
• InChIKey: BEASWBBMTGTMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• Synonyms: (3-chlorophenyl)[1-(3,5-dimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344658
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0678165
• LogD (pH = 7.4): 3.753329
• Log P: 4.186602
• Molar Refractivity: 104.3769 cm^3
• Polarizability: 40.557575 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.93
• LOG S: -3.55
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4