3-(propan-2-yl)-1-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}urea

• ChemBase编号: 636308
• 分子式: C14H26F3N3O
• 平均质量: 309.3709496
• 单一同位素质量: 309.20279713
• SMILES: C(CCN1CC(CCNC(=O)NC(C)C)CCC1)(F)(F)F
• Canonical SMILES: CC(NC(=O)NCCC1CCCN(C1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H26F3N3O/c1-11(2)19-13(21)18-7-5-12-4-3-8-20(10-12)9-6-14(15,16)17/h11-12H,3-10H2,1-2H3,(H2,18,19,21)
• InChIKey: GWIRRLVJWIHWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}urea
• IUPAC传统名: 3-isopropyl-1-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}urea
• 别名: N-isopropyl-N'-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.102455
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0887284
• LogD (pH = 7.4): 0.6825893
• Log P: 1.8724023
• 摩尔折射率: 76.8754 cm^3
• 极化性: 28.940832 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6