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

• ChemBase编号: 392087
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H26N4O2/c1-15-22-7-10-25(15)13-16-5-8-24(9-6-16)14-18-11-17-12-19(27-2)3-4-20(17)23-21(18)26/h3-4,7,10-12,16H,5-6,8-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: ZUWWOMDOJFWOHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.122993
• LogD (pH = 7.4): 0.28683746
• Log P: 1.7617509
• 摩尔折射率: 108.2322 cm^3
• 极化性: 40.447693 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5