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

• ChemBase编号: 495004
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2nc([nH]n2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H23N7O2/c1-11-19-14(21-20-11)2-3-15(25)22-7-4-12(5-8-22)16-18-6-9-23(16)10-13(17)24/h6,9,12H,2-5,7-8,10H2,1H3,(H2,17,24)(H,19,20,21)
• InChIKey: DBVSFOIHQZGPMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6048447
• LogD (pH = 7.4): -0.96438307
• Log P: -0.92995447
• 摩尔折射率: 92.4887 cm^3
• 极化性: 34.60524 Å^3
• 极化表面积: 122.79 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: 5
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.47
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 6