3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 326991
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(ncnc1)c1ccc(NC(=O)NC2CCN(Cc3occc3)CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncn1)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H22N6O2/c26-19(22-15-3-5-17(6-4-15)25-14-20-13-21-25)23-16-7-9-24(10-8-16)12-18-2-1-11-27-18/h1-6,11,13-14,16H,7-10,12H2,(H2,22,23,26)
• InChIKey: GUEYMDIEZUNYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.64518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1040397
• LogD (pH = 7.4): 0.65347284
• Log P: 1.3119115
• 摩尔折射率: 104.4848 cm^3
• 极化性: 39.002518 Å^3
• 极化表面积: 88.22 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.07
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5