1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 615041
• 分子式: C13H16F3N3O3
• 平均质量: 319.2796496
• 单一同位素质量: 319.11437605
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O3/c1-7-8(2)17-10(13(14,15)16)18-9(7)19-5-3-12(22,4-6-19)11(20)21/h22H,3-6H2,1-2H3,(H,20,21)
• InChIKey: NIQKTSHRBCAJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.55502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09457433
• LogD (pH = 7.4): -1.3542345
• Log P: 1.8885646
• 摩尔折射率: 72.5804 cm^3
• 极化性: 26.102491 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.03
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3