1-[3-(3-fluorophenyl)phenyl]-3-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase编号: 579396
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O2/c23-20-8-1-6-18(13-20)19-7-2-9-21(14-19)25-22(28)24-10-4-12-26-11-3-5-17(15-26)16-27/h1-2,6-9,13-14,17,27H,3-5,10-12,15-16H2,(H2,24,25,28)
• InChIKey: RAAYLRNJSFNJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)phenyl]-3-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC传统名: 1-[3-(3-fluorophenyl)phenyl]-3-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• 别名: N-(3'-fluorobiphenyl-3-yl)-N'-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.434047
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.426112
• LogD (pH = 7.4): 1.1527992
• Log P: 2.7898355
• 摩尔折射率: 111.175 cm^3
• 极化性: 43.08561 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.31
• LOG S: -4.84
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7