4-(2-fluoro-5-methylphenoxy)-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 490838
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-13-3-4-16(20)17(9-13)26-19(18(24)25)5-7-23(8-6-19)12-15-10-21-14(2)22-11-15/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,25)
• InChIKey: WRTZTFZMUKONOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9196832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5968949
• LogD (pH = 7.4): -0.7737772
• Log P: -0.5966566
• 摩尔折射率: 95.2556 cm^3
• 极化性: 36.243706 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.26
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5