5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 476260
• 分子式: C17H19F2N3
• 平均质量: 303.3496664
• 单一同位素质量: 303.15470406
• SMILES: c1(ncc(CN2CCC(CC2)(F)F)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H19F2N3/c1-13-3-2-4-15(9-13)16-20-10-14(11-21-16)12-22-7-5-17(18,19)6-8-22/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: XAOXTYYJSZJZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(3-methylphenyl)pyrimidine
• 别名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7954205
• LogD (pH = 7.4): 3.3934834
• Log P: 3.695871
• 摩尔折射率: 93.3199 cm^3
• 极化性: 31.796213 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.22
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3