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

• ChemBase编号: 488106
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(Nc1ccc(c2cc(F)ccc2)cc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O2/c1-24-11-9-20(26,10-12-24)14-22-19(25)23-18-7-5-15(6-8-18)16-3-2-4-17(21)13-16/h2-8,13,26H,9-12,14H2,1H3,(H2,22,23,25)
• InChIKey: HFOQVQXPORPPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1514869
• 摩尔折射率: 101.48 cm^3
• 极化性: 39.39984 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.449847
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7418542
• LogD (pH = 7.4): 1.0054686

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.15
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3