1-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 516308
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-11-16-13(18-17-11)4-5-14(21)19-9-6-12(7-10-19)20-8-2-3-15(20)22/h12H,2-10H2,1H3,(H,16,17,18)
• InChIKey: SMELTIFBHCWQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64043665
• LogD (pH = 7.4): -0.6474117
• Log P: -0.63964
• 摩尔折射率: 83.1111 cm^3
• 极化性: 31.131176 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.78
• LOG S: -2.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4