3-[(3,4-difluorophenyl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase编号: 625012
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: N1(Cc2cc(NC(=O)NCc3cc(c(cc3)F)F)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H25F2N3O/c1-15-5-2-3-10-26(15)14-17-6-4-7-18(11-17)25-21(27)24-13-16-8-9-19(22)20(23)12-16/h4,6-9,11-12,15H,2-3,5,10,13-14H2,1H3,(H2,24,25,27)
• InChIKey: WXOWEPUGBPJLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[(3,4-difluorophenyl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• 别名: N-(3,4-difluorobenzyl)-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.468749
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1171166
• LogD (pH = 7.4): 2.709347
• Log P: 4.3193016
• 摩尔折射率: 104.6433 cm^3
• 极化性: 38.938053 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5