2-[(2,6-dichlorophenyl)methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 849222
• 分子式: C17H15Cl2F2N3O2
• 平均质量: 402.2227064
• 单一同位素质量: 401.05093854
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H15Cl2F2N3O2/c18-12-2-1-3-13(19)10(12)8-14-22-9-11(15(25)23-14)16(26)24-6-4-17(20,21)5-7-24/h1-3,9H,4-8H2,(H,22,23,25)
• InChIKey: JGILXGIBDAVCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(4,4-difluoropiperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(4,4-difluoropiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.855961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6010056
• LogD (pH = 7.4): 4.60086
• Log P: 4.601008
• 摩尔折射率: 94.447 cm^3
• 极化性: 35.258965 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.91
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3