1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 557849
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H20N4OS/c21-16(14-13-4-2-1-3-12(13)9-22-14)20-7-5-11(6-8-20)15-17-10-18-19-15/h9-11H,1-8H2,(H,17,18,19)
• InChIKey: DDMUIAPXKJTYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9499842
• LogD (pH = 7.4): 1.9489536
• Log P: 1.950219
• 摩尔折射率: 88.7098 cm^3
• 极化性: 32.344566 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2