1-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 488341
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-16-11-20(26)25(19-7-3-2-6-18(16)19)14-21(27)24-9-4-5-17(13-24)12-23-10-8-22-15-23/h2-3,6-8,10-11,15,17H,4-5,9,12-14H2,1H3
• InChIKey: HNJQBAGRMLFKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4-methylquinolin-2-one
• 别名: 1-{2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-4-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.269204
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76365256
• LogD (pH = 7.4): 1.2278638
• Log P: 1.2962419
• 摩尔折射率: 104.469 cm^3
• 极化性: 39.611664 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4