2-{2-[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 714542
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2Sc3c(C2)cccc3)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C19H22N4O2S/c20-17(24)12-23-10-7-21-18(23)13-5-8-22(9-6-13)19(25)16-11-14-3-1-2-4-15(14)26-16/h1-4,7,10,13,16H,5-6,8-9,11-12H2,(H2,20,24)
• InChIKey: KPKMCKFROGSMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1857861
• LogD (pH = 7.4): 0.8032606
• Log P: 0.82938033
• 摩尔折射率: 101.7148 cm^3
• 极化性: 39.16361 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: 0.71
• LOG S: -2.51
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4