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

• ChemBase编号: 828411
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N4O/c18-17(19,20)6-2-15(25)24-11-5-14(12-24)13-3-9-23(10-4-13)16-21-7-1-8-22-16/h1,7-8,13-14H,2-6,9-12H2
• InChIKey: VOVRXWLVPFBTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1419353
• LogD (pH = 7.4): 2.144159
• Log P: 2.1441875
• 摩尔折射率: 89.0664 cm^3
• 极化性: 32.691093 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -4.83
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4