3-methyl-1-[1-(6-{pyrazolo[1,5-a]pyridin-7-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 378199
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n12c(c3ncc(C(=O)N4CC(C(=O)CC(C)C)CCC4)cc3)cccc1ccn2
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc2n1ncc2)C
• InChI: InChI=1S/C23H26N4O2/c1-16(2)13-22(28)18-5-4-12-26(15-18)23(29)17-8-9-20(24-14-17)21-7-3-6-19-10-11-25-27(19)21/h3,6-11,14,16,18H,4-5,12-13,15H2,1-2H3
• InChIKey: NKTBDELSJWMAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{pyrazolo[1,5-a]pyridin-7-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{pyrazolo[1,5-a]pyridin-7-yl}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-{1-[(6-pyrazolo[1,5-a]pyridin-7-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 19.92535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5271099
• LogD (pH = 7.4): 3.527344
• Log P: 3.527347
• 摩尔折射率: 122.89 cm^3
• 极化性: 44.60618 Å^3
• 极化表面积: 67.57 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: 0
• Log P: 2.09
• LOG S: -3.83
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 5