ethyl 1-(2-methylpyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 448918
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C24H30N2O3/c1-3-29-23(28)24(13-7-11-20-9-5-4-6-10-20)14-17-26(18-15-24)22(27)21-12-8-16-25-19(21)2/h4-6,8-10,12,16H,3,7,11,13-15,17-18H2,1-2H3
• InChIKey: UEMMNHPLQILVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-3-pyridinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.739675
• LogD (pH = 7.4): 3.7836797
• Log P: 3.784273
• 摩尔折射率: 113.663 cm^3
• 极化性: 43.83952 Å^3
• 极化表面积: 59.5 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: 3.58
• LOG S: -5.82
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6