3-(2-chloro-4,6-dimethylphenyl)-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 401895
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: c1(NC(=O)NCCN2C(CO)CCCC2)c(cc(cc1C)C)Cl
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C17H26ClN3O2/c1-12-9-13(2)16(15(18)10-12)20-17(23)19-6-8-21-7-4-3-5-14(21)11-22/h9-10,14,22H,3-8,11H2,1-2H3,(H2,19,20,23)
• InChIKey: OUJDVGNJYWDMCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.500931
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3314964
• LogD (pH = 7.4): 2.105627
• Log P: 2.97065
• 摩尔折射率: 95.5052 cm^3
• 极化性: 36.071495 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.64
• LOG S: -4.79
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5