1-(3-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 816447
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O)F
• InChI: InChI=1S/C19H20FN3O4/c1-12-4-5-14(20)15(11-12)27-19(18(25)26)6-9-23(10-7-19)17-13(16(21)24)3-2-8-22-17/h2-5,8,11H,6-7,9-10H2,1H3,(H2,21,24)(H,25,26)
• InChIKey: NPWLGZFXFVWGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4730403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42491528
• LogD (pH = 7.4): -0.9633
• Log P: 0.88692605
• 摩尔折射率: 97.0878 cm^3
• 极化性: 36.048237 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: 1.8
• LOG S: -3.46
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5