6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 663261
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H26N6O/c1-2-3-4-16-20-12-15(22-16)13-23-7-9-24(10-8-23)17-6-5-14(11-21-17)18(19)25/h5-6,11-12H,2-4,7-10,13H2,1H3,(H2,19,25)(H,20,22)
• InChIKey: ZYLCIXGMQQYRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.231121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20262267
• LogD (pH = 7.4): 1.4579996
• Log P: 1.5560476
• 摩尔折射率: 99.0865 cm^3
• 极化性: 37.106613 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7