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

• ChemBase编号: 677175
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(nnc1)CC1CCN(C(=O)C2CN(C(=O)C2)CC=C)CC1)c1ccccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-2-10-26-15-18(14-21(26)28)22(29)25-11-8-17(9-12-25)13-20-24-23-16-27(20)19-6-4-3-5-7-19/h2-7,16-18H,1,8-15H2
• InChIKey: FQSRQVDLPYCIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]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): 0.77800566
• LogD (pH = 7.4): 0.7784536
• Log P: 0.7784593
• 摩尔折射率: 122.9954 cm^3
• 极化性: 42.955914 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 2.23
• LOG S: -3.97
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6