6-{1-[3-(difluoromethoxy)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 518804
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)F
• InChI: InChI=1S/C18H19F2N3O3/c1-11-21-15(10-16(24)22-11)12-5-7-23(8-6-12)17(25)13-3-2-4-14(9-13)26-18(19)20/h2-4,9-10,12,18H,5-8H2,1H3,(H,21,22,24)
• InChIKey: LSGBXXNDCOFQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(difluoromethoxy)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(difluoromethoxy)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[3-(difluoromethoxy)benzoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1793847
• LogD (pH = 7.4): 3.179386
• Log P: 3.1793969
• 摩尔折射率: 91.3727 cm^3
• 极化性: 33.8935 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4