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

• ChemBase编号: 350550
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(ncc(CN2CCC(C(=O)OCC)(CC2)CCOC)cn1)c1cc(ccc1)C
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cnc(nc1)c1cccc(c1)C)C(=O)OCC
• InChI: InChI=1S/C23H31N3O3/c1-4-29-22(27)23(10-13-28-3)8-11-26(12-9-23)17-19-15-24-21(25-16-19)20-7-5-6-18(2)14-20/h5-7,14-16H,4,8-13,17H2,1-3H3
• InChIKey: SGRXMPALGXMWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-{[2-(3-methylphenyl)-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): 1.4250541
• LogD (pH = 7.4): 3.0979095
• Log P: 3.4999738
• 摩尔折射率: 125.3988 cm^3
• 极化性: 44.929775 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: 2.99
• LOG S: -3.54
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6