4-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 747639
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-6-19-17(12-15)18(13-20(26)23-19)21(27)25-9-3-2-4-16(25)7-10-24-11-8-22-14-24/h5-6,8,11-14,16H,2-4,7,9-10H2,1H3,(H,23,26)
• InChIKey: IGTXDAGAQSSBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 106.5533 cm^3
• 极化性: 39.529644 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.629159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5862519
• LogD (pH = 7.4): 2.050425
• Log P: 2.1190803