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

• ChemBase编号: 351977
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: n1(c(nnc1)SCC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C23H24N4O3S/c1-26-16-24-25-23(26)31-15-21(28)27-13-5-6-18(14-27)22(29)17-9-11-20(12-10-17)30-19-7-3-2-4-8-19/h2-4,7-12,16,18H,5-6,13-15H2,1H3
• InChIKey: CXTYBASNYHJDSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.499537
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7209466
• LogD (pH = 7.4): 2.721069
• Log P: 2.7210705
• 摩尔折射率: 122.4915 cm^3
• 极化性: 46.29001 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.69
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7