3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-propylphenyl)urea

• ChemBase编号: 741588
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC(NC(=O)Nc2c(CCC)cccc2)C1)C
• Canonical SMILES: CCCc1ccccc1NC(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C16H23N3O2/c1-3-6-12-7-4-5-8-14(12)18-16(21)17-13-9-10-15(20)19(2)11-13/h4-5,7-8,13H,3,6,9-11H2,1-2H3,(H2,17,18,21)
• InChIKey: GISNFWXFWDNQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-propylphenyl)urea
• IUPAC传统名: 3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-propylphenyl)urea
• 别名: N-(1-methyl-6-oxopiperidin-3-yl)-N'-(2-propylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.657616
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0359542
• LogD (pH = 7.4): 2.035954
• Log P: 2.0359542
• 摩尔折射率: 83.5934 cm^3
• 极化性: 31.48072 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.22
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4