3-{2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 556500
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H22N4O3/c27-19(11-18-23-22(29)25-24-18)26-10-2-4-15(12-26)21(28)17-9-8-14-7-6-13-3-1-5-16(17)20(13)14/h1,3,5,8-9,15H,2,4,6-7,10-12H2,(H2,23,24,25,29)
• InChIKey: XAWJKPIAHREEBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5081975
• LogD (pH = 7.4): 2.4757237
• Log P: 2.5086303
• 摩尔折射率: 107.9007 cm^3
• 极化性: 41.92109 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 3.39
• LOG S: -4.51
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4