2-{[(1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 818382
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(c(cn1)CN1CC(OCc2ncccc2)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C20H30N4O3S/c1-16(2)12-24-18(11-22-20(24)28(3,25)26)13-23-10-6-8-19(14-23)27-15-17-7-4-5-9-21-17/h4-5,7,9,11,16,19H,6,8,10,12-15H2,1-3H3
• InChIKey: KVTCGRWTEWSGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5069745
• LogD (pH = 7.4): 1.7122523
• Log P: 1.7155731
• 摩尔折射率: 109.739 cm^3
• 极化性: 43.507263 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.51
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6