N-benzyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 506254
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c[nH]c1C)CN1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c[nH]c(n1)C)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-14-19-12-17(21-14)13-22-9-7-16(8-10-22)18(23)20-11-15-5-3-2-4-6-15/h2-6,12,16H,7-11,13H2,1H3,(H,19,21)(H,20,23)
• InChIKey: NCNLNSYFKDYPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-benzyl-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.438618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7636036
• LogD (pH = 7.4): 0.7788679
• Log P: 1.2150264
• 摩尔折射率: 91.1874 cm^3
• 极化性: 35.235214 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.18
• LOG S: -2.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5