3-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 671767
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: c1(N2CC(CC2)(CN2CCCCC2)O)nc(C(F)(F)F)ccn1
• Canonical SMILES: OC1(CCN(C1)c1nccc(n1)C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)12-4-6-19-13(20-12)22-9-5-14(23,11-22)10-21-7-2-1-3-8-21/h4,6,23H,1-3,5,7-11H2
• InChIKey: JXCBAJOYGFSRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.981767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.077027
• LogD (pH = 7.4): 0.48986307
• Log P: 2.1511433
• 摩尔折射率: 81.6082 cm^3
• 极化性: 29.943048 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.78
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4