2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 571908
• 分子式: C15H14F2N4O2
• 平均质量: 320.2940664
• 单一同位素质量: 320.10848215
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)(F)F
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H14F2N4O2/c16-15(17)3-7-21(8-4-15)14-19-6-2-11(20-14)12-9-10(13(22)23)1-5-18-12/h1-2,5-6,9H,3-4,7-8H2,(H,22,23)
• InChIKey: KBIUDUCIKDTJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6469977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8573998
• LogD (pH = 7.4): -0.5820896
• Log P: 2.479005
• 摩尔折射率: 78.191 cm^3
• 极化性: 30.047201 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 2.07
• LOG S: -3.3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3