1-(4-amino-5-cyanopyrimidin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 597628
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2ccc(F)cc2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)(Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H16FN5O3/c18-12-1-3-13(4-2-12)26-17(15(24)25)5-7-23(8-6-17)16-21-10-11(9-19)14(20)22-16/h1-4,10H,5-8H2,(H,24,25)(H2,20,21,22)
• InChIKey: JYEFPBOHHSYRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-cyanopyrimidin-2-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8030794
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.5515812
• LogD (pH = 7.4): -1.5209807
• Log P: 1.1210067
• 摩尔折射率: 92.1574 cm^3
• 极化性: 33.56441 Å^3
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.09
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 4