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

• ChemBase编号: 837258
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(n(c(cn1)CN1CCN(C=O)CC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN(CC1)C=O
• InChI: InChI=1S/C19H34N4O3S/c1-4-5-8-23-18(15-21-9-11-22(16-24)12-10-21)14-20-19(23)27(25,26)13-6-7-17(2)3/h14,16-17H,4-13,15H2,1-3H3
• InChIKey: QTWCXPUGQCLPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.015413
• LogD (pH = 7.4): 2.021224
• Log P: 2.0212984
• 摩尔折射率: 108.4512 cm^3
• 极化性: 42.705856 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -0.44
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7