1-(1-benzothiophene-5-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 469806
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)c2cc3c(scc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H18N4OS/c1-20-11-18-19-16(20)12-4-7-21(8-5-12)17(22)14-2-3-15-13(10-14)6-9-23-15/h2-3,6,9-12H,4-5,7-8H2,1H3
• InChIKey: MCQBSMZGCWVOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-5-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-benzothiophene-5-carbonyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(1-benzothien-5-ylcarbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.684622
• LogD (pH = 7.4): 1.6847823
• Log P: 1.6847843
• 摩尔折射率: 92.5745 cm^3
• 极化性: 35.09165 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2