4-(naphthalen-2-yloxy)-1-(pyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 639493
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(c2ccncc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccncc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N2O3/c24-20(25)21(9-13-23(14-10-21)18-7-11-22-12-8-18)26-19-6-5-16-3-1-2-4-17(16)15-19/h1-8,11-12,15H,9-10,13-14H2,(H,24,25)
• InChIKey: VAORDVLSXBXLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(naphthalen-2-yloxy)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-naphthyloxy)-1-pyridin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7725263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0020049
• LogD (pH = 7.4): 1.97662
• Log P: 1.9976975
• 摩尔折射率: 98.8885 cm^3
• 极化性: 39.17187 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4