4-(5-methylpyridin-2-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 847312
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(N2CCC(c3ncc(cc3)C)(CC2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-13-2-3-15(23-12-13)17(26)7-10-25(11-8-17)16-22-9-5-14(24-16)4-6-18(19,20)21/h2-3,5,9,12,26H,4,6-8,10-11H2,1H3
• InChIKey: FTYSCAXISDQJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8223085
• LogD (pH = 7.4): 2.9492388
• Log P: 2.9511023
• 摩尔折射率: 92.4384 cm^3
• 极化性: 33.956738 Å^3
• 极化表面积: 62.14 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: 2.41
• LOG S: -3.93
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4