ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 323353
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)CCc2ccncc2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1ccncc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-2-29-22(28)23(17-19-3-6-20(24)7-4-19)11-15-26(16-12-23)21(27)8-5-18-9-13-25-14-10-18/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-17H2,1H3
• InChIKey: IDUARCWXOZVBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[3-(4-pyridinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6759784
• LogD (pH = 7.4): 3.7908032
• Log P: 3.7925441
• 摩尔折射率: 113.3267 cm^3
• 极化性: 44.232994 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6