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

• ChemBase编号: 788402
• 分子式: C19H26F3N3O3
• 平均质量: 401.4232496
• 单一同位素质量: 401.19262637
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC(C(=O)O)(CC2OCCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nc(nc(c1C)C)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C19H26F3N3O3/c1-12-13(2)23-16(19(20,21)22)24-15(12)25-8-6-18(7-9-25,17(26)27)11-14-5-3-4-10-28-14/h14H,3-11H2,1-2H3,(H,26,27)
• InChIKey: AJHHXEDHVONQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.360159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0689065
• LogD (pH = 7.4): 1.3058591
• Log P: 4.241742
• 摩尔折射率: 98.7077 cm^3
• 极化性: 36.29095 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5