2-(4-tert-butylphenoxymethyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 331433
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C21H25F2N3O3/c1-20(2,3)14-4-6-15(7-5-14)29-13-17-24-12-16(18(27)25-17)19(28)26-10-8-21(22,23)9-11-26/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,27)
• InChIKey: KRASWRHETCQIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-[(4-tert-butylphenoxy)methyl]-5-[(4,4-difluoropiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.566657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7438107
• LogD (pH = 7.4): 4.743527
• Log P: 4.7438145
• 摩尔折射率: 104.7435 cm^3
• 极化性: 39.363094 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: 2.41
• LOG S: -4.21
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5