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

• ChemBase编号: 642718
• 分子式: C16H23ClFN3O2
• 平均质量: 343.8241232
• 单一同位素质量: 343.14628289
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H23ClFN3O2/c17-14-10-12(18)5-6-15(14)20-16(23)19-7-3-9-21-8-2-1-4-13(21)11-22/h5-6,10,13,22H,1-4,7-9,11H2,(H2,19,20,23)
• InChIKey: HKBIVNKBFZIRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33891
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0576011
• LogD (pH = 7.4): 0.5328542
• Log P: 2.1464689
• 摩尔折射率: 90.5046 cm^3
• 极化性: 34.10768 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6