3-(3-chloro-5-fluorophenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase编号: 577711
• 分子式: C16H23ClFN3O2
• 平均质量: 343.8241232
• 单一同位素质量: 343.14628289
• SMILES: C(=O)(Nc1cc(cc(c1)Cl)F)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)Nc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C16H23ClFN3O2/c17-13-7-14(18)9-15(8-13)20-16(23)19-4-2-6-21-5-1-3-12(10-21)11-22/h7-9,12,22H,1-6,10-11H2,(H2,19,20,23)
• InChIKey: GVUMBXCGQZIODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-5-fluorophenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC传统名: 3-(3-chloro-5-fluorophenyl)-1-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea
• 别名: N-(3-chloro-5-fluorophenyl)-N'-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.76743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4692922
• LogD (pH = 7.4): 0.10961838
• Log P: 1.7466546
• 摩尔折射率: 90.8436 cm^3
• 极化性: 34.09589 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: 2.63
• LOG S: -3.95
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6