1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1H-imidazole-4-sulfonamide

• ChemBase编号: 369161
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: S(=O)(=O)(c1ncn(c1)C)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NS(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C20H30N4O2S/c1-16(2)11-17-6-8-18(9-7-17)12-24-10-4-5-19(13-24)22-27(25,26)20-14-23(3)15-21-20/h6-9,14-16,19,22H,4-5,10-13H2,1-3H3
• InChIKey: ZHHMUYIEABLXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)imidazole-4-sulfonamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.683553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6859102
• LogD (pH = 7.4): 3.163283
• Log P: 3.2612514
• 摩尔折射率: 109.9123 cm^3
• 极化性: 42.91733 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6