ethyl 4-benzyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 508161
• 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)c2cc(ccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)c1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-3-32-26(31)27(17-22-9-5-4-6-10-22)12-14-30(15-13-27)20-23-18-28-25(29-19-23)24-11-7-8-21(2)16-24/h4-11,16,18-19H,3,12-15,17,20H2,1-2H3
• InChIKey: AIHQSVBGFVROBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-{[2-(3-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): 3.3074412
• LogD (pH = 7.4): 5.0172973
• Log P: 5.4908204
• 摩尔折射率: 138.8139 cm^3
• 极化性: 50.18174 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: 4.79
• LOG S: -4.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6