2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2-oxopiperidin-3-yl)acetamide

• ChemBase编号: 619304
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1C(=O)NCCC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NC1CCCNC1=O
• InChI: InChI=1S/C18H23N5O3/c1-13-21-23(12-16(24)20-15-8-5-10-19-17(15)25)18(26)22(13)11-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,25)(H,20,24)
• InChIKey: SWTJHSKQQRXYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2-oxopiperidin-3-yl)acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-(2-oxopiperidin-3-yl)acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2-oxo-3-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.334393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30781525
• LogD (pH = 7.4): 0.30781084
• Log P: 0.3078153
• 摩尔折射率: 95.2199 cm^3
• 极化性: 36.507126 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -1.7
• LOG S: -1.66
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6