1-(furan-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 752092
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2cocc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cocc1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H20N2O4/c23-19(24)20(6-9-22(10-7-20)13-15-5-11-25-14-15)26-17-3-4-18-16(12-17)2-1-8-21-18/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,23,24)
• InChIKey: LZIWPIJHQCHRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-furylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4863563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19353959
• LogD (pH = 7.4): -0.21845917
• Log P: -0.16472791
• 摩尔折射率: 95.144 cm^3
• 极化性: 38.267353 Å^3
• 极化表面积: 75.8 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: 0.26
• LOG S: -4.07
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5