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

• ChemBase编号: 594567
• 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)C)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-18-16(11-14)12-17(21(27)23-18)13-25-8-5-15(6-9-25)19(26)20-22-7-10-24(20)2/h3-4,7,10-12,15,19,26H,5-6,8-9,13H2,1-2H3,(H,23,27)
• InChIKey: XZVVWEDOPJMDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1618143
• LogD (pH = 7.4): 0.8637449
• Log P: 1.8275518
• 摩尔折射率: 108.2577 cm^3
• 极化性: 40.388435 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4