ethyl 1-(2-hydroxy-6-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 857061
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(nc(cc1)C)O
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C24H30N2O4/c1-3-30-23(29)24(14-7-11-19-9-5-4-6-10-19)15-8-16-26(17-24)22(28)20-13-12-18(2)25-21(20)27/h4-6,9-10,12-13H,3,7-8,11,14-17H2,1-2H3,(H,25,27)
• InChIKey: MORBYAIISSVMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxy-6-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxy-6-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2-hydroxy-6-methyl-3-pyridinyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.181577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8809505
• LogD (pH = 7.4): 4.8803635
• Log P: 4.8810725
• 摩尔折射率: 115.8034 cm^3
• 极化性: 44.45495 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.54
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6