ethyl 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 791123
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C1(CN(C(=O)CN(Cc2ccncc2)C)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN(Cc1ccncc1)C)CCCc1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-3-32-25(31)26(14-7-11-22-9-5-4-6-10-22)15-8-18-29(21-26)24(30)20-28(2)19-23-12-16-27-17-13-23/h4-6,9-10,12-13,16-17H,3,7-8,11,14-15,18-21H2,1-2H3
• InChIKey: SALZTJLLAMEVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.199119
• LogD (pH = 7.4): 3.4616473
• Log P: 3.5706074
• 摩尔折射率: 126.2886 cm^3
• 极化性: 49.340214 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -2.54
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9