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

• ChemBase编号: 536283
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c20-17(24)11-23-10-7-21-18(23)13-5-8-22(9-6-13)19(25)15-12-26-16-4-2-1-3-14(15)16/h7,10,12-13H,1-6,8-9,11H2,(H2,20,24)
• InChIKey: DJAHIQXHQARXQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.539043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1617931
• LogD (pH = 7.4): 1.7792678
• Log P: 1.8053875
• 摩尔折射率: 101.4511 cm^3
• 极化性: 38.1198 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: 1.07
• LOG S: -2.83
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4