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

• ChemBase编号: 378939
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(C1CN(C2CCNCC2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C24H31N3O2/c1-29-23-6-2-4-19(16-23)18-7-9-21(10-8-18)26-24(28)20-5-3-15-27(17-20)22-11-13-25-14-12-22/h2,4,6-10,16,20,22,25H,3,5,11-15,17H2,1H3,(H,26,28)
• InChIKey: KHYZLTNGSKHAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3'-methoxybiphenyl-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.923003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7963789
• LogD (pH = 7.4): -0.5987076
• Log P: 2.9868019
• 摩尔折射率: 118.2491 cm^3
• 极化性: 46.88745 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5