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

• ChemBase编号: 649665
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(N2CCC(N3CC(O)CCC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c18-17(19,20)7-3-13-4-8-21-16(22-13)23-10-5-14(6-11-23)24-9-1-2-15(25)12-24/h4,8,14-15,25H,1-3,5-7,9-12H2
• InChIKey: WRXHFNYCALLBFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1368301
• LogD (pH = 7.4): 0.42736527
• Log P: 2.1054702
• 摩尔折射率: 90.6542 cm^3
• 极化性: 33.51196 Å^3
• 极化表面积: 52.49 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: 2.25
• LOG S: -2.73
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4