ethyl 4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 600873
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)OCC)(CCc2ccccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(11-10-19-7-4-3-5-8-19)12-15-24(16-13-22)18-20-9-6-14-23-17-20/h3-9,14,17H,2,10-13,15-16,18H2,1H3
• InChIKey: XBVUHKZSTYJJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(3-pyridinylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5264984
• LogD (pH = 7.4): 3.2681427
• Log P: 3.8517385
• 摩尔折射率: 104.1414 cm^3
• 极化性: 40.85452 Å^3
• 极化表面积: 42.43 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: 3.53
• LOG S: -3.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6