4-ethyl-3-[1-(5-phenylpentanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 547924
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCCCc2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-2-24-19(21-22-20(24)26)17-12-14-23(15-13-17)18(25)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,22,26)
• InChIKey: MXHLQIPMYVBKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(5-phenylpentanoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(5-phenylpentanoyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(5-phenylpentanoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9021873
• LogD (pH = 7.4): 2.9018798
• Log P: 2.9021916
• 摩尔折射率: 101.3333 cm^3
• 极化性: 38.859943 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 7