6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 849056
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)CCCC)C1CCN(c2ncc(C(=O)N(CC)C)cc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ccc(cn1)C(=O)N(CC)C
• InChI: InChI=1S/C21H31N5O/c1-4-6-12-26-15-11-22-20(26)17-9-13-25(14-10-17)19-8-7-18(16-23-19)21(27)24(3)5-2/h7-8,11,15-17H,4-6,9-10,12-14H2,1-3H3
• InChIKey: VNYNZIKTIDUPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8919661
• LogD (pH = 7.4): 2.796032
• Log P: 2.9347472
• 摩尔折射率: 110.2256 cm^3
• 极化性: 41.020638 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7