1-(4-fluorophenyl)-3-{[1-(2-methylpropyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 763355
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: C(=O)(Nc1ccc(F)cc1)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C17H26FN3O/c1-13(2)11-21-9-3-4-14(12-21)10-19-17(22)20-16-7-5-15(18)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,19,20,22)
• InChIKey: OUQGMMUSTZYMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.890657
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.41652682
• LogD (pH = 7.4): 0.67304486
• Log P: 3.0170555
• 摩尔折射率: 88.6253 cm^3
• 极化性: 33.368965 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.68
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5