5-fluoro-2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 835587
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: C(=O)(c1c(cc(cc1)F)O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H16FN3O2/c17-12-3-4-13(15(21)8-12)16(22)20-7-1-2-11(9-20)14-5-6-18-10-19-14/h3-6,8,10-11,21H,1-2,7,9H2
• InChIKey: KDDWMFIWRNAXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 5-fluoro-2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]phenol
• 别名: 5-fluoro-2-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 7.180228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3849146
• LogD (pH = 7.4): 1.9749202
• Log P: 2.3938444
• 摩尔折射率: 80.0251 cm^3
• 极化性: 29.762104 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.72
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2