N-(4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 601864
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1cn(cc1)CC1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H24N4O/c1-15(23)20-18-6-4-16(5-7-18)11-21-9-2-3-17(12-21)13-22-10-8-19-14-22/h4-8,10,14,17H,2-3,9,11-13H2,1H3,(H,20,23)
• InChIKey: CIOSOXJRFRRTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9703866
• LogD (pH = 7.4): -0.14141652
• Log P: 1.5695989
• 摩尔折射率: 93.5554 cm^3
• 极化性: 35.22108 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5