3-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-1-(piperidin-4-yl)urea

• ChemBase编号: 635606
• 分子式: C14H19ClFN3O
• 平均质量: 299.7715632
• 单一同位素质量: 299.12006814
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(C1CCNCC1)C
• Canonical SMILES: CN(C(=O)Nc1cc(C)c(cc1Cl)F)C1CCNCC1
• InChI: InChI=1S/C14H19ClFN3O/c1-9-7-13(11(15)8-12(9)16)18-14(20)19(2)10-3-5-17-6-4-10/h7-8,10,17H,3-6H2,1-2H3,(H,18,20)
• InChIKey: BNJPVKYBQFRHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-1-(piperidin-4-yl)urea
• IUPAC传统名: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-1-(piperidin-4-yl)urea
• 别名: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-N-piperidin-4-ylurea

理论计算性质

JChem

• Acid pKa: 12.224697
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9914685
• LogD (pH = 7.4): -0.3064637
• Log P: 2.228689
• 摩尔折射率: 79.6099 cm^3
• 极化性: 29.709314 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.98
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2