1-(5-fluoropyridin-3-yl)-3-[1-(furan-2-carbonyl)piperidin-3-yl]urea

• ChemBase编号: 626695
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)Nc2cc(F)cnc2)CCC1
• Canonical SMILES: O=C(Nc1cncc(c1)F)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C16H17FN4O3/c17-11-7-13(9-18-8-11)20-16(23)19-12-3-1-5-21(10-12)15(22)14-4-2-6-24-14/h2,4,6-9,12H,1,3,5,10H2,(H2,19,20,23)
• InChIKey: CJOKCWIQBANSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyridin-3-yl)-3-[1-(furan-2-carbonyl)piperidin-3-yl]urea
• IUPAC传统名: 1-(5-fluoropyridin-3-yl)-3-[1-(furan-2-carbonyl)piperidin-3-yl]urea
• 别名: N-(5-fluoropyridin-3-yl)-N'-[1-(2-furoyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.88213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65154976
• LogD (pH = 7.4): 0.651626
• Log P: 0.6516407
• 摩尔折射率: 85.1168 cm^3
• 极化性: 31.198927 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.78
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3