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

• ChemBase编号: 740288
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: c1(N2CCC(CCN3C(=O)CCC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c19-18(20,21)8-3-15-4-9-22-17(23-15)25-12-6-14(7-13-25)5-11-24-10-1-2-16(24)26/h4,9,14H,1-3,5-8,10-13H2
• InChIKey: KNUAUUASWWLVNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6008658
• LogD (pH = 7.4): 2.61099
• Log P: 2.6111207
• 摩尔折射率: 93.8132 cm^3
• 极化性: 34.43442 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6