1-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 694008
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c2c(c(=O)cc1)cccc2)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-22-9-6-14(7-10-22)12-18-20-19(25-21-18)13-23-11-8-17(24)15-4-2-3-5-16(15)23/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
• InChIKey: YYZDMLFGSYBNIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.70765
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55809486
• LogD (pH = 7.4): 1.1513782
• Log P: 2.6107078
• 摩尔折射率: 98.735 cm^3
• 极化性: 36.22684 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.51
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4