1-(oxolane-3-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 666395
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)C1COCC1
• InChI: InChI=1S/C20H22N2O5/c23-18(15-5-11-26-13-15)22-9-6-20(7-10-22,19(24)25)27-16-3-4-17-14(12-16)2-1-8-21-17/h1-4,8,12,15H,5-7,9-11,13H2,(H,24,25)
• InChIKey: RSVFMMQBYRFUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-3-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(oxolane-3-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 4-(quinolin-6-yloxy)-1-(tetrahydrofuran-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.600011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72830284
• LogD (pH = 7.4): -2.216162
• Log P: 0.0020427643
• 摩尔折射率: 96.2849 cm^3
• 极化性: 38.84161 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 4