4-(2-fluoro-5-methylphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 382648
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1c(N2CCC(Oc3c(ccc(c3)C)F)(C(=O)O)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-12-4-5-14(20)15(10-12)27-19(17(25)26)6-8-24(9-7-19)16-11-13(2)22-18(21-3)23-16/h4-5,10-11H,6-9H2,1-3H3,(H,25,26)(H,21,22,23)
• InChIKey: VHHCYAMMSHSEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4758961
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8852897
• LogD (pH = 7.4): 0.7660864
• Log P: 0.87967765
• 摩尔折射率: 101.5619 cm^3
• 极化性: 37.03027 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: 2.2
• LOG S: -3.41
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5