4-(2-fluorophenoxy)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 339236
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccccc1OC1(CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H19FN2O3/c19-15-5-1-2-6-16(15)24-18(17(22)23)7-10-21(11-8-18)13-14-4-3-9-20-12-14/h1-6,9,12H,7-8,10-11,13H2,(H,22,23)
• InChIKey: FZPLEYZKDOTMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2755873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53121805
• LogD (pH = 7.4): -0.6133261
• Log P: -0.5323612
• 摩尔折射率: 86.7688 cm^3
• 极化性: 33.584682 Å^3
• 极化表面积: 62.66 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: 1.92
• LOG S: -4.02
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5