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

• ChemBase编号: 793442
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(c2n(ccn2)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CSc1nncn1C
• InChI: InChI=1S/C14H20N6OS/c1-18-8-5-15-13(18)11-3-6-20(7-4-11)12(21)9-22-14-17-16-10-19(14)2/h5,8,10-11H,3-4,6-7,9H2,1-2H3
• InChIKey: ZIWMXXYJFDOYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.740614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9605149
• LogD (pH = 7.4): -0.2971358
• Log P: -0.26450077
• 摩尔折射率: 88.2941 cm^3
• 极化性: 32.679638 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.22
• LOG S: -3.04
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4