3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 369458
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-15-4-2-3-5-16(15)21-17(24)12-18(25)23-9-6-19(26,7-10-23)13-22-11-8-20-14-22/h2-5,8,11,14,26H,6-7,9-10,12-13H2,1H3,(H,21,24)
• InChIKey: BYXQJHNMMHCMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.1072035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12449757
• LogD (pH = 7.4): 0.3399926
• Log P: 0.40577075
• 摩尔折射率: 99.4763 cm^3
• 极化性: 37.31537 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.45
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5