ethyl 4-(cyclopropylmethyl)-1-(2,5-dimethoxybenzenesulfonyl)piperidine-4-carboxylate

• ChemBase编号: 352293
• 分子式: C20H29NO6S
• 平均质量: 411.51236
• 单一同位素质量: 411.17155865
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(OC)ccc1OC)CC1CC1
• InChI: InChI=1S/C20H29NO6S/c1-4-27-19(22)20(14-15-5-6-15)9-11-21(12-10-20)28(23,24)18-13-16(25-2)7-8-17(18)26-3/h7-8,13,15H,4-6,9-12,14H2,1-3H3
• InChIKey: UJVXYKFATONGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(2,5-dimethoxybenzenesulfonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(2,5-dimethoxybenzenesulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5555437
• LogD (pH = 7.4): 2.5555437
• Log P: 2.5555437
• 摩尔折射率: 105.2847 cm^3
• 极化性: 42.105503 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.93
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 4