ethyl 1-(3-chlorobenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 745295
• 分子式: C22H26ClNO5S
• 平均质量: 451.96354
• 单一同位素质量: 451.12202162
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccc(c1)Cl)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26ClNO5S/c1-3-29-21(25)22(16-17-7-9-19(28-2)10-8-17)11-13-24(14-12-22)30(26,27)20-6-4-5-18(23)15-20/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: UMTMUGDGGFJHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-chlorobenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-chlorobenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(3-chlorophenyl)sulfonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.183202
• LogD (pH = 7.4): 4.183202
• Log P: 4.183202
• 摩尔折射率: 116.3739 cm^3
• 极化性: 46.230583 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: 4.64
• LOG S: -3.76
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4