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

• ChemBase编号: 600794
• 分子式: C15H22F3N3O
• 平均质量: 317.3498896
• 单一同位素质量: 317.171497
• SMILES: c1(N2CC(CO)(CCC2)CC)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H22F3N3O/c1-2-14(11-22)6-3-9-21(10-14)13-19-8-5-12(20-13)4-7-15(16,17)18/h5,8,22H,2-4,6-7,9-11H2,1H3
• InChIKey: CNAOTQDZPCQXJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0502303
• LogD (pH = 7.4): 3.06021
• Log P: 3.060339
• 摩尔折射率: 79.087 cm^3
• 极化性: 29.05442 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.04
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5