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

• ChemBase编号: 611914
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H24N4O2/c1-23-9-7-21-19(23)14-4-3-8-24(12-14)13-16-10-15-11-17(26-2)5-6-18(15)22-20(16)25/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3,(H,22,25)
• InChIKey: NWQVLNLAIAUJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.60827
• LogD (pH = 7.4): 0.43142235
• Log P: 1.9168774
• 摩尔折射率: 103.5354 cm^3
• 极化性: 38.60513 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.072674

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4