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

• ChemBase编号: 467369
• 分子式: C20H28N6OS
• 平均质量: 400.54092
• 单一同位素质量: 400.20453055
• SMILES: n1(c(nnc1)SCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C20H28N6OS/c1-23-16-21-22-20(23)28-15-19(27)26-9-5-8-18(14-26)25-12-10-24(11-13-25)17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3
• InChIKey: JIIGIJJTBLBPMO-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-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 18.725225
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42569196
• LogD (pH = 7.4): 1.1637987
• Log P: 1.4599751
• 摩尔折射率: 115.9846 cm^3
• 极化性: 43.371338 Å^3
• 极化表面积: 57.5 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: 0.48
• LOG S: -3.11
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5