ethyl 3-[(2-methylphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 338663
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(CN(C(=O)c2ccncc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-3-27-21(26)22(15-19-8-5-4-7-17(19)2)11-6-14-24(16-22)20(25)18-9-12-23-13-10-18/h4-5,7-10,12-13H,3,6,11,14-16H2,1-2H3
• InChIKey: LBWGVPJQMKKDHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-isonicotinoyl-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4302347
• LogD (pH = 7.4): 3.433058
• Log P: 3.4330943
• 摩尔折射率: 104.7567 cm^3
• 极化性: 40.23016 Å^3
• 极化表面积: 59.5 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: 3.6
• LOG S: -3.15
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4