3-(4-chlorobenzoyl)-1-[(2,5-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 494864
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: c1(CN2CC(C(=O)c3ccc(cc3)Cl)CCC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)C(=O)c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C21H24ClNO3/c1-25-19-9-10-20(26-2)17(12-19)14-23-11-3-4-16(13-23)21(24)15-5-7-18(22)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3
• InChIKey: YAPZDBRYZMRTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-[(2,5-dimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-[(2,5-dimethoxyphenyl)methyl]piperidine
• Synonyms: (4-chlorophenyl)[1-(2,5-dimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.45153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.191043
• LogD (pH = 7.4): 3.830128
• Log P: 4.186602
• Molar Refractivity: 104.3769 cm^3
• Polarizability: 40.559322 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: -3.42
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4