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

• ChemBase编号: 777415
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C1(CN(C(=O)CCc2cnccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cccnc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-2-29-22(28)23(15-19-6-3-8-20(24)14-19)11-5-13-26(17-23)21(27)10-9-18-7-4-12-25-16-18/h3-4,6-8,12,14,16H,2,5,9-11,13,15,17H2,1H3
• InChIKey: HCISAJBPNBRTFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8565397
• LogD (pH = 7.4): 3.9471295
• Log P: 3.9484515
• 摩尔折射率: 113.1727 cm^3
• 极化性: 44.233547 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: 3.93
• LOG S: -4.83
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6