1-[3-(piperidine-1-carbonyl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 844114
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-9-25-14-21-23-17(25)13-20-19(27)22-16-8-6-7-15(12-16)18(26)24-10-4-3-5-11-24/h6-8,12,14H,2-5,9-11,13H2,1H3,(H2,20,22,27)
• InChIKey: YJXLQWSPIMKGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(piperidine-1-carbonyl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[3-(piperidine-1-carbonyl)phenyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.168898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.071051
• LogD (pH = 7.4): 1.0711673
• Log P: 1.0711696
• 摩尔折射率: 106.7881 cm^3
• 极化性: 38.65516 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.8
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6