3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 707948
• 分子式: C18H23F4N3O2
• 平均质量: 389.3877328
• 单一同位素质量: 389.17263987
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NC2CCN(CC3OCCC3)CC2)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H23F4N3O2/c19-16-14(18(20,21)22)4-1-5-15(16)24-17(26)23-12-6-8-25(9-7-12)11-13-3-2-10-27-13/h1,4-5,12-13H,2-3,6-11H2,(H2,23,24,26)
• InChIKey: KSGVCQHJSNWCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.422378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34753212
• LogD (pH = 7.4): 1.394632
• Log P: 2.5670323
• 摩尔折射率: 94.3903 cm^3
• 极化性: 34.583538 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.05
• LOG S: -4.64
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5