1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 597609
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)N)CCC1)Cc1c(F)cccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)(Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H19FN4O2/c18-13-5-2-1-4-12(13)9-17(16(23)24)6-3-7-22(10-17)15-8-14(19)20-11-21-15/h1-2,4-5,8,11H,3,6-7,9-10H2,(H,23,24)(H2,19,20,21)
• InChIKey: SGFDZUGCAZECNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(6-aminopyrimidin-4-yl)-3-(2-fluorobenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.937326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8461634
• LogD (pH = 7.4): 0.47513792
• Log P: 0.8253607
• 摩尔折射率: 90.1196 cm^3
• 极化性: 32.796314 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.19
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4