1-(1-benzylpiperidin-4-yl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 373423
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(nn(c1C)C)NC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H24N6O/c1-13-18-16(21-22(13)2)20-17(24)19-15-8-10-23(11-9-15)12-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H2,19,20,21,24)
• InChIKey: CCPUOVQEBPSTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-3-(dimethyl-1,2,4-triazol-3-yl)urea
• 别名: N-(1-benzylpiperidin-4-yl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.686537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5559064
• LogD (pH = 7.4): 0.17600882
• Log P: 1.3955572
• 摩尔折射率: 107.0223 cm^3
• 极化性: 35.402 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.16
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4