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

• ChemBase编号: 370172
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCc1c(Cl)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-25-14-11-19(12-15-25)27-18-8-6-17(7-9-18)24-21(26)23-13-10-16-4-2-3-5-20(16)22/h2-9,19H,10-15H2,1H3,(H2,23,24,26)
• InChIKey: VLJTUVIUHPPINV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64874715
• LogD (pH = 7.4): 2.384452
• Log P: 3.5874007
• 摩尔折射率: 110.5811 cm^3
• 极化性: 42.163822 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.92
• LOG S: -5.38
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6