3-[3-(4-fluorophenyl)phenyl]-1-methyl-1-(piperidin-4-yl)urea

• ChemBase编号: 378316
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(N(C1CCNCC1)C)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C19H22FN3O/c1-23(18-9-11-21-12-10-18)19(24)22-17-4-2-3-15(13-17)14-5-7-16(20)8-6-14/h2-8,13,18,21H,9-12H2,1H3,(H,22,24)
• InChIKey: LAWHMPNAEUDVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)phenyl]-1-methyl-1-(piperidin-4-yl)urea
• IUPAC传统名: 3-[3-(4-fluorophenyl)phenyl]-1-methyl-1-(piperidin-4-yl)urea
• 别名: N'-(4'-fluorobiphenyl-3-yl)-N-methyl-N-piperidin-4-ylurea

理论计算性质

JChem

• Acid pKa: 13.28144
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.46171364
• LogD (pH = 7.4): 0.22322765
• Log P: 2.7584484
• 摩尔折射率: 94.9001 cm^3
• 极化性: 36.943497 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3