1-(2-fluoro-4-methoxyphenyl)-3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 738888
• 分子式: C16H24FN3O3
• 平均质量: 325.3784632
• 单一同位素质量: 325.18016986
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(cc1F)OC
• InChI: InChI=1S/C16H24FN3O3/c1-23-13-5-6-15(14(17)10-13)19-16(22)18-7-9-20-8-3-2-4-12(20)11-21/h5-6,10,12,21H,2-4,7-9,11H2,1H3,(H2,18,19,22)
• InChIKey: ZPYXKFNDGZNPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-(2-fluoro-4-methoxyphenyl)-N'-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.746876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2931194
• LogD (pH = 7.4): 0.48085573
• Log P: 1.3247931
• 摩尔折射率: 87.2976 cm^3
• 极化性: 32.885536 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.17
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6