ethyl 4-(2-phenylethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 641393
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(Cc2cnccc2)C)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(Cc1cccnc1)C
• InChI: InChI=1S/C24H32N2O2/c1-3-28-23(27)24(12-11-21-8-5-4-6-9-21)13-16-26(17-14-24)20(2)18-22-10-7-15-25-19-22/h4-10,15,19-20H,3,11-14,16-18H2,1-2H3
• InChIKey: NTOAAHCDTIBVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(3-pyridinyl)ethyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5848695
• LogD (pH = 7.4): 3.3290846
• Log P: 4.5569744
• 摩尔折射率: 113.3152 cm^3
• 极化性: 44.46867 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7