2-cyclopropyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline-4-carboxylic acid

• ChemBase编号: 465248
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(c2c(nc(c1)C1CC1)ccc(c2)c1ccc(C(N2CCOCC2)C)cc1)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C25H26N2O3/c1-16(27-10-12-30-13-11-27)17-2-4-18(5-3-17)20-8-9-23-21(14-20)22(25(28)29)15-24(26-23)19-6-7-19/h2-5,8-9,14-16,19H,6-7,10-13H2,1H3,(H,28,29)
• InChIKey: HDJXAHZWPRZDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-cyclopropyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• 别名: 2-cyclopropyl-6-[4-(1-morpholin-4-ylethyl)phenyl]quinoline-4-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 116.3984 cm^3
• 极化性: 47.522713 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6269073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7704118
• LogD (pH = 7.4): 1.5933406
• Log P: 1.7669964

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.68