1-(4-chloro-3-fluorophenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea

• ChemBase编号: 607835
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)F)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C(N(CCN1CCCCC1=O)C)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H19ClFN3O2/c1-19(8-9-20-7-3-2-4-14(20)21)15(22)18-11-5-6-12(16)13(17)10-11/h5-6,10H,2-4,7-9H2,1H3,(H,18,22)
• InChIKey: XGPQBRVKJYIMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-fluorophenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(4-chloro-3-fluorophenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• 别名: N'-(4-chloro-3-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.949704
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9886198
• LogD (pH = 7.4): 1.9886187
• Log P: 1.9886199
• 摩尔折射率: 84.1989 cm^3
• 极化性: 31.379808 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4