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

• ChemBase编号: 651074
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• 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/C20H24N2O4/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/h1-4,8,12,15H,5-7,9-11,13-14H2,(H,23,24)
• InChIKey: OWARTPRGDLVMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2656393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0495492
• LogD (pH = 7.4): -1.0091767
• Log P: -1.0082417
• 摩尔折射率: 96.6117 cm^3
• 极化性: 39.142296 Å^3
• 极化表面积: 71.89 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: -1.05
• LOG S: -2.97
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5