2-[5-(1-acetylpiperidin-4-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 663558
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCN(C(=O)C)CC1)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1cccc2c1CCC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N5O2/c1-13(26)24-10-8-15(9-11-24)20-22-19(12-18(21)27)23-25(20)17-7-3-5-14-4-2-6-16(14)17/h3,5,7,15H,2,4,6,8-12H2,1H3,(H2,21,27)
• InChIKey: KPEPYGLMRUORLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-acetylpiperidin-4-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-acetylpiperidin-4-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-acetylpiperidin-4-yl)-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.025885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7719526
• LogD (pH = 7.4): 1.7719618
• Log P: 1.7719619
• 摩尔折射率: 103.7039 cm^3
• 极化性: 39.426167 Å^3
• 极化表面积: 94.11 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: 1
• Log P: 1.64
• LOG S: -3.28
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4