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

• ChemBase编号: 783463
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C1(C(=O)OCC)(CN(Cc2cnccc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccnc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-2-26-20(25)21(13-17-6-3-8-19(22)12-17)9-5-11-24(16-21)15-18-7-4-10-23-14-18/h3-4,6-8,10,12,14H,2,5,9,11,13,15-16H2,1H3
• InChIKey: WQVPLCHQKRVVFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2729234
• LogD (pH = 7.4): 3.0206337
• Log P: 4.167122
• 摩尔折射率: 104.1912 cm^3
• 极化性: 40.857826 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5