ethyl 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)piperidine-4-carboxylate

• ChemBase编号: 395924
• 分子式: C24H35NO4
• 平均质量: 401.539
• 单一同位素质量: 401.25660861
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C1(C)CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1(C)CCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H35NO4/c1-4-29-22(27)24(18-19-8-10-20(28-3)11-9-19)14-16-25(17-15-24)21(26)23(2)12-6-5-7-13-23/h8-11H,4-7,12-18H2,1-3H3
• InChIKey: KAVKMQARDNUBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1-methylcyclohexanecarbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(1-methylcyclohexyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6391034
• LogD (pH = 7.4): 4.6391087
• Log P: 4.6391087
• 摩尔折射率: 113.5223 cm^3
• 极化性: 44.666794 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.33
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4