3-(1-ethyl-1H-imidazol-2-yl)-1-(2-methoxy-4-methylbenzenesulfonyl)piperidine

• ChemBase编号: 541887
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C18H25N3O3S/c1-4-20-11-9-19-18(20)15-6-5-10-21(13-15)25(22,23)17-8-7-14(2)12-16(17)24-3/h7-9,11-12,15H,4-6,10,13H2,1-3H3
• InChIKey: VVVJXCHYRRGQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(2-methoxy-4-methylbenzenesulfonyl)piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(2-methoxy-4-methylbenzenesulfonyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(2-methoxy-4-methylphenyl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7246195
• LogD (pH = 7.4): 2.3640616
• Log P: 2.3930671
• 摩尔折射率: 98.1967 cm^3
• 极化性: 38.389343 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4