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

• ChemBase编号: 846650
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-3-29-23(28)24(15-8-13-20-11-5-4-6-12-20)16-9-17-26(18-24)22(27)21-14-7-10-19(2)25-21/h4-7,10-12,14H,3,8-9,13,15-18H2,1-2H3
• InChIKey: YMSLUJRFNMBMCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.325943
• LogD (pH = 7.4): 4.32603
• Log P: 4.3260307
• 摩尔折射率: 113.137 cm^3
• 极化性: 43.84394 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: 4.56
• LOG S: -3.69
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6