1-(3-methylbut-2-enoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 854018
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(C(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)C
• InChI: InChI=1S/C20H22N2O4/c1-14(2)12-18(23)22-10-7-20(8-11-22,19(24)25)26-16-5-6-17-15(13-16)4-3-9-21-17/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: XJJHJEZJYALQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbut-2-enoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylbut-2-enoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-methylbut-2-enoyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.725497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63814676
• LogD (pH = 7.4): -0.90763444
• Log P: 1.3270996
• 摩尔折射率: 96.8924 cm^3
• 极化性: 38.619396 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.87
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4