3-(6-fluoropyridin-3-yl)-1-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 372293
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: N1(c2ncccc2)CC(CNC(=O)Nc2cnc(F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C17H20FN5O/c18-15-7-6-14(11-20-15)22-17(24)21-10-13-4-3-9-23(12-13)16-5-1-2-8-19-16/h1-2,5-8,11,13H,3-4,9-10,12H2,(H2,21,22,24)
• InChIKey: ABBIWFNAESTPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-fluoropyridin-3-yl)-1-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(6-fluoropyridin-3-yl)-1-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-(6-fluoropyridin-3-yl)-N'-[(1-pyridin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.372482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3341432
• LogD (pH = 7.4): 2.172796
• Log P: 2.2169158
• 摩尔折射率: 92.394 cm^3
• 极化性: 33.454033 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4