1-[3-(3-fluorophenyl)phenyl]-3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 723585
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O2/c22-18-7-3-5-16(13-18)17-6-4-8-19(14-17)24-21(27)23-10-12-25-11-2-1-9-20(25)15-26/h3-8,13-14,20,26H,1-2,9-12,15H2,(H2,23,24,27)
• InChIKey: RKWXQASOVFCJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.421812
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.48122695
• LogD (pH = 7.4): 2.25532
• Log P: 3.1296897
• 摩尔折射率: 105.9706 cm^3
• 极化性: 41.243034 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: 3.99
• LOG S: -5.32
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6