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

• ChemBase编号: 578905
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)C)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H34N4O2S/c1-22-9-11-23(12-10-22)15-19-13-21-20(27(25,26)16-18-7-8-18)24(19)14-17-5-3-2-4-6-17/h13,17-18H,2-12,14-16H2,1H3
• InChIKey: NJSGNRCGJPTLFE-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-methylpiperazine
• IUPAC传统名: 1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3407087
• LogD (pH = 7.4): 2.3097708
• Log P: 2.3585777
• 摩尔折射率: 109.4607 cm^3
• 极化性: 43.390865 Å^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -0.64