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

• ChemBase编号: 356721
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(N2CCC(CC2)(c2cnccc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)(O)c1cccnc1)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)5-3-14-4-9-22-15(23-14)24-10-6-16(25,7-11-24)13-2-1-8-21-12-13/h1-2,4,8-9,12,25H,3,5-7,10-11H2
• InChIKey: QGZDRPSPFCRCNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9871458
• LogD (pH = 7.4): 2.0509589
• Log P: 2.0518305
• 摩尔折射率: 87.7692 cm^3
• 极化性: 32.20917 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: 1.95
• LOG S: -3.43
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4