2-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 436096
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)scc2c1CCCC2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c20-16(24)11-22-9-7-21-18(22)13-5-3-8-23(10-13)19(25)17-15-6-2-1-4-14(15)12-26-17/h7,9,12-13H,1-6,8,10-11H2,(H2,20,24)
• InChIKey: UNZHVGNXGCKKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.528556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3318143
• LogD (pH = 7.4): 1.9366685
• Log P: 1.9612949
• 摩尔折射率: 101.1431 cm^3
• 极化性: 38.121548 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4