ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 455079
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)Cc2cnccc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O4/c1-3-29-22(27)23(16-18-6-8-20(28-2)9-7-18)10-13-25(14-11-23)21(26)15-19-5-4-12-24-17-19/h4-9,12,17H,3,10-11,13-16H2,1-2H3
• InChIKey: PVVVUGWKIRKDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(3-pyridinylacetyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5052254
• LogD (pH = 7.4): 2.5851126
• Log P: 2.5862596
• 摩尔折射率: 110.3841 cm^3
• 极化性: 43.04192 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.67
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5