N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 385391
• 分子式: C13H19F3N4O2S
• 平均质量: 352.3757696
• 单一同位素质量: 352.11808153
• SMILES: S(=O)(=O)(NC1CCN(c2nc(ccn2)CCC(F)(F)F)CC1)C
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)NS(=O)(=O)C)(F)F
• InChI: InChI=1S/C13H19F3N4O2S/c1-23(21,22)19-11-4-8-20(9-5-11)12-17-7-3-10(18-12)2-6-13(14,15)16/h3,7,11,19H,2,4-6,8-9H2,1H3
• InChIKey: DMGGVNOCXHAERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8180322
• LogD (pH = 7.4): 0.82810545
• Log P: 0.8282648
• 摩尔折射率: 80.1262 cm^3
• 极化性: 30.252884 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4