1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)piperazine

• ChemBase编号: 631476
• 分子式: C21H40N4O2S
• 平均质量: 412.6329
• 单一同位素质量: 412.28719754
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C(C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H40N4O2S/c1-6-7-10-25-20(17-23-11-13-24(14-12-23)19(4)5)16-22-21(25)28(26,27)15-8-9-18(2)3/h16,18-19H,6-15,17H2,1-5H3
• InChIKey: OIMFPZPMTZMTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}-4-isopropylpiperazine
• 别名: 1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0830371
• LogD (pH = 7.4): 3.4636645
• Log P: 3.6164858
• 摩尔折射率: 117.8379 cm^3
• 极化性: 46.685856 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.87
• LOG S: -1.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7