1-(3-fluoropyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 719042
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C18H19FN2O4/c1-24-15-4-2-3-5-16(15)25-18(17(22)23)7-10-21(11-8-18)14-6-9-20-12-13(14)19/h2-6,9,12H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: AZDMTCGFQOVJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-fluoropyridin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4381077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9485537
• LogD (pH = 7.4): -0.044342697
• Log P: 0.99013263
• 摩尔折射率: 89.1179 cm^3
• 极化性: 33.930645 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.43
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5