N-[(1-benzylpiperidin-3-yl)methyl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 379206
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(cnc1)C)C(=O)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cncn1C)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-21-14-19-11-17(21)18(23)20-10-16-8-5-9-22(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,11,14,16H,5,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: JABRBOZDPKMLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-3-yl)methyl]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-3-yl)methyl]-3-methylimidazole-4-carboxamide
• 别名: N-[(1-benzyl-3-piperidinyl)methyl]-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.445248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9666003
• LogD (pH = 7.4): -0.26827183
• Log P: 1.3262061
• 摩尔折射率: 92.545 cm^3
• 极化性: 35.022507 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5