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

• ChemBase编号: 697343
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H21FN4O2/c20-17-9-14(10-21)5-6-18(17)23-19(25)22-11-15-3-1-7-24(12-15)13-16-4-2-8-26-16/h2,4-6,8-9,15H,1,3,7,11-13H2,(H2,22,23,25)
• InChIKey: NLCWPVCBAFXTAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.429323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3321603
• LogD (pH = 7.4): 1.4375485
• Log P: 2.4135683
• 摩尔折射率: 97.6062 cm^3
• 极化性: 36.172493 Å^3
• 极化表面积: 81.3 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.92
• 极化表面积: 81.3 Å^2
• 可自由旋转的化学键: 5