1-(4-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 612789
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1nccc(c1)C(=O)N)C(=O)O)F
• InChI: InChI=1S/C19H20FN3O4/c1-12-2-3-14(20)15(10-12)27-19(18(25)26)5-8-23(9-6-19)16-11-13(17(21)24)4-7-22-16/h2-4,7,10-11H,5-6,8-9H2,1H3,(H2,21,24)(H,25,26)
• InChIKey: YFBSBAZVWNDBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[4-(aminocarbonyl)pyridin-2-yl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3725548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30921918
• LogD (pH = 7.4): -1.038876
• Log P: 1.0119249
• 摩尔折射率: 97.0878 cm^3
• 极化性: 36.046787 Å^3
• 极化表面积: 105.75 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: 2
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5