N-[3-(3-chlorophenyl)phenyl]-1-(cyclopropylmethyl)piperidine-4-carboxamide

• ChemBase编号: 352992
• 分子式: C22H25ClN2O
• 平均质量: 368.8997
• 单一同位素质量: 368.16554111
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CC1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O/c23-20-5-1-3-18(13-20)19-4-2-6-21(14-19)24-22(26)17-9-11-25(12-10-17)15-16-7-8-16/h1-6,13-14,16-17H,7-12,15H2,(H,24,26)
• InChIKey: KCFYIRMUECLVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(cyclopropylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(cyclopropylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-(cyclopropylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886417
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3228018
• LogD (pH = 7.4): 2.5345273
• Log P: 4.7294292
• 摩尔折射率: 108.5303 cm^3
• 极化性: 42.845097 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5