1-(3-chloro-5-fluorophenyl)-3-[(1-methylpiperidin-2-yl)methyl]urea

• ChemBase编号: 864719
• 分子式: C14H19ClFN3O
• 平均质量: 299.7715632
• 单一同位素质量: 299.12006814
• SMILES: C(=O)(Nc1cc(cc(c1)F)Cl)NCC1N(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)Cl)NCC1CCCCN1C
• InChI: InChI=1S/C14H19ClFN3O/c1-19-5-3-2-4-13(19)9-17-14(20)18-12-7-10(15)6-11(16)8-12/h6-8,13H,2-5,9H2,1H3,(H2,17,18,20)
• InChIKey: OQNJYCNCCCLZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-fluorophenyl)-3-[(1-methylpiperidin-2-yl)methyl]urea
• IUPAC传统名: 1-(3-chloro-5-fluorophenyl)-3-[(1-methylpiperidin-2-yl)methyl]urea
• 别名: N-(3-chloro-5-fluorophenyl)-N'-[(1-methylpiperidin-2-yl)methyl]urea

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.760312
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.0038803474
• LogD (pH = 7.4): 1.7710618
• Log P: 2.776611
• 摩尔折射率: 79.3469 cm^3
• 极化性: 29.773 Å^3
• 极化表面积: 44.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.14
• 极化表面积: 44.37 Å^2