3,3,3-trifluoro-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 851200
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: N1(C(=O)CC(F)(F)F)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c17-16(18,19)10-14(24)23-9-4-13(11-23)12-2-7-22(8-3-12)15-20-5-1-6-21-15/h1,5-6,12-13H,2-4,7-11H2
• InChIKey: PDPQXRXPSFTXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-{4-[1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.86704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8716304
• LogD (pH = 7.4): 1.8737079
• Log P: 1.8738843
• 摩尔折射率: 84.6146 cm^3
• 极化性: 30.877893 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3