N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 538469
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O2/c1-15-18(24-9-3-2-6-19(24)21-15)13-20(25)22-16-7-10-23(11-8-16)14-17-5-4-12-26-17/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: DHELRXBBVXKAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[1-(2-furylmethyl)piperidin-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.8865 cm^3
• 极化性: 38.244724 Å^3
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.172722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4848433
• LogD (pH = 7.4): -0.029116154
• Log P: 0.67692834