1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 538995
• 分子式: C21H37N5O3S
• 平均质量: 439.61518
• 单一同位素质量: 439.26171107
• SMILES: c1(n(c(cn1)CN1CCC(N2CCCCC2)(C(=O)N)CC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C21H37N5O3S/c1-3-5-13-26-18(16-23-20(26)30(28,29)4-2)17-24-14-9-21(10-15-24,19(22)27)25-11-7-6-8-12-25/h16H,3-15,17H2,1-2H3,(H2,22,27)
• InChIKey: PQQVGRLCVHMKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.546738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80199754
• LogD (pH = 7.4): 0.7903484
• Log P: 1.0736645
• 摩尔折射率: 119.8855 cm^3
• 极化性: 47.187004 Å^3
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -0.89
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 6