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

• ChemBase编号: 325420
• 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(c2ncccc2F)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncccc1F)C(=O)O
• InChI: InChI=1S/C18H19FN2O4/c1-24-14-6-2-3-7-15(14)25-18(17(22)23)8-11-21(12-9-18)16-13(19)5-4-10-20-16/h2-7,10H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: KLMFKQILDZFYJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3807743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79757535
• LogD (pH = 7.4): -0.5727265
• Log P: 1.8472035
• 摩尔折射率: 89.4314 cm^3
• 极化性: 33.934883 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: 2.53
• LOG S: -3.49
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5