1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-3-carboxamide

• ChemBase编号: 402269
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H24N4O2/c23-18(20-17-11-19-16-7-1-2-9-22(16)17)14-5-3-8-21(12-14)13-15-6-4-10-24-15/h4,6,10-11,14H,1-3,5,7-9,12-13H2,(H,20,23)
• InChIKey: SCJBVDRUVVVUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.707383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6795728
• LogD (pH = 7.4): 0.5875283
• Log P: 1.6273426
• 摩尔折射率: 92.5386 cm^3
• 极化性: 34.977283 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.42
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4