1-[2-(4-fluorophenoxy)ethyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 715436
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCOc1ccc(F)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-25-13-10-20(11-14-25)28-19-8-4-17(5-9-19)24-21(26)23-12-15-27-18-6-2-16(22)3-7-18/h2-9,20H,10-15H2,1H3,(H2,23,24,26)
• InChIKey: PCQIHADVLCASAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)ethyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 1-[2-(4-fluorophenoxy)ethyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[2-(4-fluorophenoxy)ethyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.189786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18167697
• LogD (pH = 7.4): 1.554029
• Log P: 2.756973
• 摩尔折射率: 107.1773 cm^3
• 极化性: 40.64883 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.73
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7