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

• ChemBase编号: 436868
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)OC)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-3-33-26(31)27(17-21-7-5-4-6-8-21)13-15-30(16-14-27)20-22-18-28-25(29-19-22)23-9-11-24(32-2)12-10-23/h4-12,18-19H,3,13-17,20H2,1-2H3
• InChIKey: NUPXSOZMXIKNIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6083326
• LogD (pH = 7.4): 4.319177
• Log P: 4.794929
• 摩尔折射率: 140.2359 cm^3
• 极化性: 50.912094 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.05
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6