1-(cyclopropylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 533611
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H28N2O2/c1-27-20-6-4-5-19(15-20)21-7-2-3-8-22(21)24-23(26)18-11-13-25(14-12-18)16-17-9-10-17/h2-8,15,17-18H,9-14,16H2,1H3,(H,24,26)
• InChIKey: ZPMNHOYGPRXMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5627455
• LogD (pH = 7.4): 1.780752
• Log P: 3.9677134
• 摩尔折射率: 110.1887 cm^3
• 极化性: 43.524223 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5