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

• ChemBase编号: 721976
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3OS/c21-17(14-11-22-15-6-2-1-5-13(14)15)20-9-3-4-12(10-20)16-18-7-8-19-16/h7-8,11-12H,1-6,9-10H2,(H,18,19)
• InChIKey: FNZYCHRYSOXLDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3105588
• LogD (pH = 7.4): 3.0238519
• Log P: 3.0665781
• 摩尔折射率: 88.4936 cm^3
• 极化性: 33.1968 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2