N-benzyl-3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 544936
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c([nH]cc1)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H28N4O/c1-23(15-18-5-3-2-4-6-18)20(25)8-7-17-9-13-24(14-10-17)16-19-21-11-12-22-19/h2-6,11-12,17H,7-10,13-16H2,1H3,(H,21,22)
• InChIKey: HAJBHXBFDZGIOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09400985
• LogD (pH = 7.4): 1.5893961
• Log P: 1.9405024
• 摩尔折射率: 100.6687 cm^3
• 极化性: 39.001232 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7