1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 723624
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nc2n(c1F)ccc(c2)C)NCc1ccco1
• InChI: InChI=1S/C20H21FN4O3/c1-13-4-9-25-16(11-13)23-17(18(25)21)20(27)24-7-5-14(6-8-24)19(26)22-12-15-3-2-10-28-15/h2-4,9-11,14H,5-8,12H2,1H3,(H,22,26)
• InChIKey: UALMAUHKXTYDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.709963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.262766
• LogD (pH = 7.4): 1.2628406
• Log P: 1.2628435
• 摩尔折射率: 101.7526 cm^3
• 极化性: 37.481716 Å^3
• 极化表面积: 79.85 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: 0.49
• LOG S: -2.42
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 4