4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 706385
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C1(C(=O)N2CCC(c3n(cnn3)C)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H23N5O2/c1-3-6-21-10-13(9-14(21)22)16(23)20-7-4-12(5-8-20)15-18-17-11-19(15)2/h3,11-13H,1,4-10H2,2H3
• InChIKey: FOHBRWLAIQARRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.068263
• LogD (pH = 7.4): -1.0681027
• Log P: -1.0681006
• 摩尔折射率: 88.3234 cm^3
• 极化性: 32.723114 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.37
• LOG S: -2.51
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4