3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 530411
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=c1[nH]c2c(C)cccc2cc1CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O/c1-15-4-2-6-17-10-18(20(25)22-19(15)17)13-23-8-3-5-16(11-23)12-24-9-7-21-14-24/h2,4,6-7,9-10,14,16H,3,5,8,11-13H2,1H3,(H,22,25)
• InChIKey: UWPAYFFLRZUPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1387652
• LogD (pH = 7.4): 0.73521256
• Log P: 2.3513355
• 摩尔折射率: 102.2707 cm^3
• 极化性: 37.935074 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.78
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4