3-(4-chloro-2,6-dimethylphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea

• ChemBase编号: 766111
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: C(=O)(Nc1c(cc(cc1C)Cl)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Clc1cc(C)c(c(c1)C)NC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C17H24ClN3O2/c1-12-10-14(18)11-13(2)16(12)19-17(23)20(3)8-9-21-7-5-4-6-15(21)22/h10-11H,4-9H2,1-3H3,(H,19,23)
• InChIKey: WXUCOVLVXLOVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2,6-dimethylphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(4-chloro-2,6-dimethylphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
• 别名: N'-(4-chloro-2,6-dimethylphenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.7810335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8727608
• LogD (pH = 7.4): 2.8727605
• Log P: 2.8727608
• 摩尔折射率: 94.0649 cm^3
• 极化性: 35.13129 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4