N-(2,4-dimethoxyphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 657072
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccc(cc1OC)OC)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O3/c1-4-25(15-17-9-11-23-12-10-17)18-6-5-13-26(16-18)22(27)24-20-8-7-19(28-2)14-21(20)29-3/h7-12,14,18H,4-6,13,15-16H2,1-3H3,(H,24,27)
• InChIKey: QAIXYODBPRUEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.19222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52896094
• LogD (pH = 7.4): 1.2210054
• Log P: 2.357238
• 摩尔折射率: 114.7521 cm^3
• 极化性: 43.760345 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.06
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4