1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 842073
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2ccccc2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-19-14-13(18)11-20-16(21-14)22-9-7-17(8-10-22,15(23)24)25-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: BWYKMVVALVAPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3163586
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.44945592
• LogD (pH = 7.4): -0.9011497
• Log P: 0.90650403
• 摩尔折射率: 91.9292 cm^3
• 极化性: 33.527027 Å^3
• 极化表面积: 87.58 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: 3.99
• LOG S: -4.74
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5