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

• ChemBase编号: 441568
• 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)c2ccc(cc2)c2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C23H24N4O2S/c1-26-16-24-25-23(26)30-15-21(28)27-13-5-8-20(14-27)22(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3
• InChIKey: WTEHVWDYTMEMFH-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-phenylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethanone
• 别名: 4-biphenylyl(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.385077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8678849
• LogD (pH = 7.4): 2.8680072
• Log P: 2.8680089
• 摩尔折射率: 121.3869 cm^3
• 极化性: 46.90336 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: 2.72
• LOG S: -5.13
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6