1-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 656582
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCc2cc(c(cc2)F)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C21H24FN3O2/c1-15-12-16(8-9-19(15)22)14-23-21(27)24-18-7-5-6-17(13-18)20(26)25-10-3-2-4-11-25/h5-9,12-13H,2-4,10-11,14H2,1H3,(H2,23,24,27)
• InChIKey: KWUHUMAYQQYIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-(4-fluoro-3-methylbenzyl)-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.186283
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6300416
• LogD (pH = 7.4): 3.6300411
• Log P: 3.6300416
• 摩尔折射率: 105.3784 cm^3
• 极化性: 38.678905 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4