1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-4-carboxamide

• ChemBase编号: 559144
• 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)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H24N4O2/c23-18(20-17-12-19-16-5-1-2-8-22(16)17)14-6-9-21(10-7-14)13-15-4-3-11-24-15/h3-4,11-12,14H,1-2,5-10,13H2,(H,20,23)
• InChIKey: AISZMQHXOAHTLX-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-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9015087
• LogD (pH = 7.4): 0.47583386
• Log P: 1.4714352
• 摩尔折射率: 92.6926 cm^3
• 极化性: 34.977287 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: 1.46
• LOG S: -2.84
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4