6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 501889
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O3/c23-15-7-6-13(16(24)18-10-14-19-17(25)21-20-14)11-22(15)9-8-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,24)(H2,19,20,21,25)
• InChIKey: TWOLQIFXNJFCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.413791
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.038136184
• LogD (pH = 7.4): 0.0016205441
• Log P: 0.038625784
• 摩尔折射率: 90.5345 cm^3
• 极化性: 34.674927 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -0.86
• LOG S: -2.28
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6