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

• ChemBase编号: 452138
• 分子式: C23H29NO5S
• 平均质量: 431.54506
• 单一同位素质量: 431.17664403
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO5S/c1-4-29-22(25)23(17-19-7-9-20(28-3)10-8-19)13-15-24(16-14-23)30(26,27)21-11-5-18(2)6-12-21/h5-12H,4,13-17H2,1-3H3
• InChIKey: JSQZYNRVARASAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(4-methylbenzenesulfonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(4-methylbenzenesulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0925784
• LogD (pH = 7.4): 4.0925784
• Log P: 4.0925784
• 摩尔折射率: 116.6103 cm^3
• 极化性: 46.09429 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.59
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4