1-(4-aminopyrimidin-2-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 315867
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: n1c(N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)nccc1N
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-11-10-12(18)2-3-13(11)25-17(15(23)24)5-8-22(9-6-17)16-20-7-4-14(19)21-16/h2-4,7,10H,5-6,8-9H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: USVJZGNMAXXQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4433181
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91107106
• LogD (pH = 7.4): 0.48967144
• Log P: 0.9227614
• 摩尔折射率: 91.477 cm^3
• 极化性: 33.451157 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.23
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4