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

• ChemBase编号: 573085
• 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(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-12-19(26)25(18-8-4-3-7-17(15)18)14-20(27)24-10-5-6-16(13-24)21-22-9-11-23(21)2/h3-4,7-9,11-12,16H,5-6,10,13-14H2,1-2H3
• InChIKey: MAWNPVOTDUXANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265437
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85049224
• LogD (pH = 7.4): 1.5020915
• Log P: 1.5328763
• 摩尔折射率: 104.3117 cm^3
• 极化性: 39.530678 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.55
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3