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

• ChemBase编号: 430594
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(C1CN(CC2CC2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)CC1CC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-6-2-4-19(14-22)18-9-11-21(12-10-18)24-23(26)20-5-3-13-25(16-20)15-17-7-8-17/h2,4,6,9-12,14,17,20H,3,5,7-8,13,15-16H2,1H3,(H,24,26)
• InChIKey: BCGMXGWYIOWMRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69195306
• LogD (pH = 7.4): 1.791735
• Log P: 4.123621
• 摩尔折射率: 110.0347 cm^3
• 极化性: 43.520645 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: 4.75
• LOG S: -4.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5