1,6-dimethyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 534801
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-7-18-16(11-14)19(26)17(13-24(18)3)21(27)25-9-4-5-15(12-25)20-22-8-10-23(20)2/h6-8,10-11,13,15H,4-5,9,12H2,1-3H3
• InChIKey: ALDYVUDPSGSMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1,6-dimethyl-3-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]quinolin-4-one
• 别名: 1,6-dimethyl-3-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4984229
• LogD (pH = 7.4): 2.150032
• Log P: 2.1808167
• 摩尔折射率: 105.919 cm^3
• 极化性: 39.373806 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2