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

• ChemBase编号: 320306
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H23N3O3S/c1-13-4-5-16(15(12-13)23-3)24(21,22)20-9-6-14(7-10-20)17-18-8-11-19(17)2/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
• InChIKey: DYBIPHCZBVSKTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.03
• LOG S: -3.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.1844733
• LogD (pH = 7.4): 1.84772
• Log P: 1.8803518
• 摩尔折射率: 93.6021 cm^3
• 极化性: 36.553226 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0