ethyl 3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 756459
• 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(Cc2ncccc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-2-26-20(25)21(14-17-7-5-8-18(22)13-17)10-6-12-24(16-21)15-19-9-3-4-11-23-19/h3-5,7-9,11,13H,2,6,10,12,14-16H2,1H3
• InChIKey: BLFKYZKXCOZFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(2-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0135884
• LogD (pH = 7.4): 3.7335548
• Log P: 4.248594
• 摩尔折射率: 103.669 cm^3
• 极化性: 40.85867 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: -3.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5