1-(2-chloro-6-methylbenzenesulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 848769
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C17H22ClN3O2S/c1-3-20-12-9-19-17(20)14-7-10-21(11-8-14)24(22,23)16-13(2)5-4-6-15(16)18/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3
• InChIKey: QFQMNJYBIWHBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylbenzenesulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-chloro-6-methylbenzenesulfonyl)-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[(2-chloro-6-methylphenyl)sulfonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3163812
• LogD (pH = 7.4): 2.9680762
• Log P: 2.9988756
• 摩尔折射率: 96.6923 cm^3
• 极化性: 37.778946 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3