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

• ChemBase编号: 385860
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-7-3-5-20(15-22)19-4-2-6-21(14-19)24-23(26)18-10-12-25(13-11-18)16-17-8-9-17/h2-7,14-15,17-18H,8-13,16H2,1H3,(H,24,26)
• InChIKey: GWYBFKUKWFIBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5611003
• LogD (pH = 7.4): 1.7728809
• Log P: 3.9677134
• 摩尔折射率: 110.1887 cm^3
• 极化性: 43.52179 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: 3.86
• LOG S: -4.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5