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

• ChemBase编号: 368458
• 分子式: C15H16F2N4
• 平均质量: 290.3111464
• 单一同位素质量: 290.13430297
• SMILES: c1(ncc(CN2CCC(CC2)(F)F)cn1)c1ncccc1
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C15H16F2N4/c16-15(17)4-7-21(8-5-15)11-12-9-19-14(20-10-12)13-3-1-2-6-18-13/h1-3,6,9-10H,4-5,7-8,11H2
• InChIKey: KTLSNKPDVOVUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49028397
• LogD (pH = 7.4): 2.0678844
• Log P: 2.34941
• 摩尔折射率: 85.7498 cm^3
• 极化性: 29.17461 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 0.59
• LOG S: -0.81
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3