1-(furan-2-ylmethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 862264
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n12c(nc(c1)CNC(=O)C1CN(Cc3occc3)CCC1)cccc2C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C20H24N4O2/c1-15-5-2-8-19-22-17(13-24(15)19)11-21-20(25)16-6-3-9-23(12-16)14-18-7-4-10-26-18/h2,4-5,7-8,10,13,16H,3,6,9,11-12,14H2,1H3,(H,21,25)
• InChIKey: BGNKIXOFUSJHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9654114
• LogD (pH = 7.4): 0.23725043
• Log P: 1.4124507
• 摩尔折射率: 101.0569 cm^3
• 极化性: 38.242764 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5