ethyl 1-(3-chloro-4-fluorobenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 715719
• 分子式: C18H23ClFNO4S
• 平均质量: 403.8959232
• 单一同位素质量: 403.10203512
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F)CC1CC1
• InChI: InChI=1S/C18H23ClFNO4S/c1-2-25-17(22)18(12-13-3-4-13)7-9-21(10-8-18)26(23,24)14-5-6-16(20)15(19)11-14/h5-6,11,13H,2-4,7-10,12H2,1H3
• InChIKey: VLKHDCVOZOBVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-chloro-4-fluorobenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-chloro-4-fluorobenzenesulfonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-chloro-4-fluorophenyl)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): 3.6176329
• LogD (pH = 7.4): 3.6176329
• Log P: 3.6176329
• 摩尔折射率: 97.3795 cm^3
• 极化性: 38.704746 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: 4.27
• LOG S: -4.83
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4