2-{2-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 444096
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c2NCCCc2ccc1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H25N5O2/c21-17(26)13-25-12-9-23-19(25)15-6-10-24(11-7-15)20(27)16-5-1-3-14-4-2-8-22-18(14)16/h1,3,5,9,12,15,22H,2,4,6-8,10-11,13H2,(H2,21,26)
• InChIKey: QXYCTCBXSKBHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.603306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.402475
• LogD (pH = 7.4): 1.0213495
• Log P: 1.0474871
• 摩尔折射率: 105.0294 cm^3
• 极化性: 38.812424 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.46
• LOG S: -2.27
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4