1-[2-(4-phenylpiperidin-1-yl)ethyl]-3-(5-propyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 358348
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1([nH]c(nn1)CCC)NC(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N6O/c1-2-6-17-21-18(24-23-17)22-19(26)20-11-14-25-12-9-16(10-13-25)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H3,20,21,22,23,24,26)
• InChIKey: MHIBLAFQZCJOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-phenylpiperidin-1-yl)ethyl]-3-(5-propyl-4H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[2-(4-phenylpiperidin-1-yl)ethyl]-3-(5-propyl-4H-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-N'-(5-propyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.842097
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.404726
• LogD (pH = 7.4): 1.3457348
• Log P: 1.7464865
• 摩尔折射率: 105.612 cm^3
• 极化性: 39.09777 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.66
• LOG S: -4.92
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7