4-(4-fluorophenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 474707
• 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)Oc2ccc(F)cc2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-19-14-6-9-20-16(21-14)22-10-7-17(8-11-22,15(23)24)25-13-4-2-12(18)3-5-13/h2-6,9H,7-8,10-11H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: JMIJEDPFEGQZLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2814956
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.695988
• LogD (pH = 7.4): 0.22113283
• Log P: 0.7075079
• 摩尔折射率: 91.9292 cm^3
• 极化性: 33.522423 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: 3.73
• LOG S: -4.52
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5