ethyl 1-(6-methylpyridine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 533216
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1nc(ccc1)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H28N2O3/c1-3-28-22(27)23(13-12-19-9-5-4-6-10-19)14-16-25(17-15-23)21(26)20-11-7-8-18(2)24-20/h4-11H,3,12-17H2,1-2H3
• InChIKey: DTMAUTREWYVDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6-methylpyridine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(6-methylpyridine-2-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methyl-2-pyridinyl)carbonyl]-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): 3.7254667
• LogD (pH = 7.4): 3.7255535
• Log P: 3.7255545
• 摩尔折射率: 108.69 cm^3
• 极化性: 42.078003 Å^3
• 极化表面积: 59.5 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: 3.05
• LOG S: -5.36
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5