ethyl 4-(cyclopropylmethyl)-1-(4-methylbenzenesulfonyl)piperidine-4-carboxylate

• ChemBase编号: 827237
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C19H27NO4S/c1-3-24-18(21)19(14-16-6-7-16)10-12-20(13-11-19)25(22,23)17-8-4-15(2)5-9-17/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3
• InChIKey: SSLUYTLWLZEYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3843076
• LogD (pH = 7.4): 3.3843076
• Log P: 3.3843076
• 摩尔折射率: 97.3995 cm^3
• 极化性: 38.786587 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.13
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4