ethyl 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 586144
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(nc(c2c(C)cccc2)cc1)N(C)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1ccc(nc1N(C)C)c1ccccc1C
• InChI: InChI=1S/C23H29N3O3/c1-5-29-23(28)20-12-8-9-15-26(20)22(27)18-13-14-19(24-21(18)25(3)4)17-11-7-6-10-16(17)2/h6-7,10-11,13-14,20H,5,8-9,12,15H2,1-4H3
• InChIKey: IKYGVXKKDBHMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[2-(dimethylamino)-6-(2-methylphenyl)-3-pyridinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.310977
• LogD (pH = 7.4): 4.3451185
• Log P: 4.345572
• 摩尔折射率: 114.81 cm^3
• 极化性: 44.56842 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3