ethyl 4-benzyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 365290
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cnc(nc2)c2c(C)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-3-32-26(31)27(17-22-10-5-4-6-11-22)13-15-30(16-14-27)20-23-18-28-25(29-19-23)24-12-8-7-9-21(24)2/h4-12,18-19H,3,13-17,20H2,1-2H3
• InChIKey: PKVIPILRUINDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3067994
• LogD (pH = 7.4): 5.016853
• Log P: 5.4908204
• 摩尔折射率: 138.8139 cm^3
• 极化性: 50.18179 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.71
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6