1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-4-methylpiperidine

• ChemBase编号: 659044
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)C)CC1CCCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H35N3O2S/c1-17-9-11-23(12-10-17)15-20-13-22-21(27(25,26)16-19-7-8-19)24(20)14-18-5-3-2-4-6-18/h13,17-19H,2-12,14-16H2,1H3
• InChIKey: UHWYZDMWKVSZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-4-methylpiperidine
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-4-methylpiperidine
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1840346
• LogD (pH = 7.4): 3.6384852
• Log P: 3.6488433
• 摩尔折射率: 110.1012 cm^3
• 极化性: 43.703022 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -2.96
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7