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

• ChemBase编号: 503255
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1)c1c(nccc1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1C)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-3-29-23(28)24(14-7-12-20-10-5-4-6-11-20)15-9-17-26(18-24)22(27)21-13-8-16-25-19(21)2/h4-6,8,10-11,13,16H,3,7,9,12,14-15,17-18H2,1-2H3
• InChIKey: JJFCUQHMBHSCOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.75

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.895611
• LogD (pH = 7.4): 3.9395876
• Log P: 3.9401803
• 摩尔折射率: 113.509 cm^3
• 极化性: 43.83951 Å^3
• 极化表面积: 59.5 Å^2