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

• ChemBase编号: 562265
• 分子式: C18H24ClNO4S
• 平均质量: 385.90546
• 单一同位素质量: 385.11145693
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C18H24ClNO4S/c1-2-24-17(21)18(13-14-3-4-14)9-11-20(12-10-18)25(22,23)16-7-5-15(19)6-8-16/h5-8,14H,2-4,9-13H2,1H3
• InChIKey: XQEHQPSAPGCXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4749308
• LogD (pH = 7.4): 3.4749308
• Log P: 3.4749308
• 摩尔折射率: 97.1631 cm^3
• 极化性: 38.93715 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: 4.12
• LOG S: -4.24
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4