2-(1H-1,3-benzodiazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 434826
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H26N6O2/c1-15(27-14-23-18-5-3-4-6-19(18)27)21(29)22-12-16-7-9-26(10-8-16)17-11-20(28)25(2)24-13-17/h3-6,11,13-16H,7-10,12H2,1-2H3,(H,22,29)
• InChIKey: ZHHLWIZPLSFLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.254892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58142847
• LogD (pH = 7.4): 0.84112006
• Log P: 0.8462249
• 摩尔折射率: 111.9954 cm^3
• 极化性: 43.005394 Å^3
• 极化表面积: 82.83 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: 0.57
• LOG S: -2.56
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5