1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 568731
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCCn1ncnc1
• InChI: InChI=1S/C24H26N4O2/c29-22(7-3-13-28-16-25-15-26-28)27-12-2-5-19(14-27)24(30)21-11-10-18-9-8-17-4-1-6-20(21)23(17)18/h1,4,6,10-11,15-16,19H,2-3,5,7-9,12-14H2
• InChIKey: GUGOTPTUJWIYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310724
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8942585
• LogD (pH = 7.4): 2.8945007
• Log P: 2.8945038
• 摩尔折射率: 128.0655 cm^3
• 极化性: 45.099804 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 3.32
• LOG S: -3.94
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6