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

• ChemBase编号: 650863
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1cn(cc1)CC1(CCN(CC(=O)NC(c2ccc(cc2)C)C)CC1)O
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-16-3-5-18(6-4-16)17(2)22-19(25)13-23-10-7-20(26,8-11-23)14-24-12-9-21-15-24/h3-6,9,12,15,17,26H,7-8,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: PLAQGNWBIYJOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.403329
• LogD (pH = 7.4): 0.58511555
• Log P: 0.888111
• 摩尔折射率: 102.4186 cm^3
• 极化性: 39.45825 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.16
• LOG S: -2.79
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6