2-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 793438
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2[nH]c3c(c(=O)c2)cccc3)nc(nn1CCO)CC1CCN(CC1)C
• Canonical SMILES: OCCn1nc(nc1c1cc(=O)c2c([nH]1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C20H25N5O2/c1-24-8-6-14(7-9-24)12-19-22-20(25(23-19)10-11-26)17-13-18(27)15-4-2-3-5-16(15)21-17/h2-5,13-14,26H,6-12H2,1H3,(H,21,27)
• InChIKey: VVVSZHNKNXOCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[2-(2-hydroxyethyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-1H-quinolin-4-one
• 别名: 2-{1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.24988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6361473
• LogD (pH = 7.4): 0.040584214
• Log P: 1.0206723
• 摩尔折射率: 119.4746 cm^3
• 极化性: 39.50078 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.99
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5