1-(2-methoxyacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 652405
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-24-12-16(21)20-9-6-18(7-10-20,17(22)23)25-14-4-5-15-13(11-14)3-2-8-19-15/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: QRSUHVUHXPSYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5815816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0504268
• LogD (pH = 7.4): -2.529607
• Log P: -0.3149809
• 摩尔折射率: 88.7426 cm^3
• 极化性: 35.889633 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.13
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5