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

• ChemBase编号: 656959
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: C(=O)(Nc1cc(c(cc1)OCC)Cl)NCCN1CC(CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NCCN1CCCC(C1)CO
• InChI: InChI=1S/C17H26ClN3O3/c1-2-24-16-6-5-14(10-15(16)18)20-17(23)19-7-9-21-8-3-4-13(11-21)12-22/h5-6,10,13,22H,2-4,7-9,11-12H2,1H3,(H2,19,20,23)
• InChIKey: MTCVTHLGPPNGQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.92933
• LogD (pH = 7.4): 0.8443659
• Log P: 1.7431297
• 摩尔折射率: 96.9736 cm^3
• 极化性: 36.929268 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7