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

• ChemBase编号: 691556
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C17H26FN3O2/c1-13-11-14(18)6-7-16(13)20-17(23)19-8-4-10-21-9-3-2-5-15(21)12-22/h6-7,11,15,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)
• InChIKey: PEGJBBWAEGSTNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053527
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1482263
• LogD (pH = 7.4): 0.4422317
• Log P: 2.0558455
• 摩尔折射率: 90.741 cm^3
• 极化性: 33.935093 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.4
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6