N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 795106
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1(c(cnc1)CNC(=O)C1CN(C2CCOCC2)CCC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)12-23-14-20-10-18(23)11-21-19(24)16-4-3-7-22(13-16)17-5-8-25-9-6-17/h10,14-17H,3-9,11-13H2,1-2H3,(H,21,24)
• InChIKey: WKIDSNVACFXJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.591484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1267798
• LogD (pH = 7.4): -1.7939689
• Log P: 0.7910906
• 摩尔折射率: 99.4962 cm^3
• 极化性: 38.496265 Å^3
• 极化表面积: 59.39 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: 2.22
• LOG S: -3.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6