2-[3-(pyridine-2-carbonyl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 452589
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: c1(N2CC(C(=O)c3ncccc3)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)8-6-14-7-10-23-17(24-14)25-11-3-4-13(12-25)16(26)15-5-1-2-9-22-15/h1-2,5,7,9-10,13H,3-4,6,8,11-12H2
• InChIKey: ZBTUZRRGHCRNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridine-2-carbonyl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[3-(pyridine-2-carbonyl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: pyridin-2-yl{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.137305
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.444381
• LogD (pH = 7.4): 3.4545062
• Log P: 3.4546366
• 摩尔折射率: 91.2157 cm^3
• 极化性: 33.484554 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5