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

• ChemBase编号: 754638
• 分子式: C17H26FN3O3
• 平均质量: 339.4050432
• 单一同位素质量: 339.19581993
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H26FN3O3/c1-24-16-11-13(6-7-15(16)18)20-17(23)19-8-4-10-21-9-3-2-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)
• InChIKey: ZHAURGCYWXPOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8193188
• LogD (pH = 7.4): -0.228861
• Log P: 1.3847529
• 摩尔折射率: 92.163 cm^3
• 极化性: 34.716545 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.27
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7