N-(4-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase编号: 567299
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)CC1N(C)CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CC1CCCCN1C
• InChI: InChI=1S/C18H24N4O/c1-14(23)20-16-8-6-15(7-9-16)18-19-10-12-22(18)13-17-5-3-4-11-21(17)2/h6-10,12,17H,3-5,11,13H2,1-2H3,(H,20,23)
• InChIKey: DHTFOOIBPQXPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[(1-methylpiperidin-2-yl)methyl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.005738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4389749
• LogD (pH = 7.4): 0.37601426
• Log P: 2.2697103
• 摩尔折射率: 103.7054 cm^3
• 极化性: 35.90082 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4