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

• ChemBase编号: 317026
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: n1(c(nnc1)SCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CSc1nncn1C
• InChI: InChI=1S/C23H24N4O2S/c1-26-14-24-25-23(26)30-13-20(28)27-11-3-5-17(12-27)22(29)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,14,17H,3,5,7-8,11-13H2,1H3
• InChIKey: JFLXOQXBZWQFKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.308706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.773253
• LogD (pH = 7.4): 2.7733755
• Log P: 2.7733772
• 摩尔折射率: 120.9811 cm^3
• 极化性: 46.256985 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.76
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5