1-{1-[6-(2,3-dihydro-1H-isoindol-2-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 516137
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(c2ncc(C(=O)N3CC(C(=O)CC(C)C)CCC3)cc2)Cc2c(C1)cccc2
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-17(2)12-22(28)21-8-5-11-26(16-21)24(29)18-9-10-23(25-13-18)27-14-19-6-3-4-7-20(19)15-27/h3-4,6-7,9-10,13,17,21H,5,8,11-12,14-16H2,1-2H3
• InChIKey: ORCGPWKGKIOHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2,3-dihydro-1H-isoindol-2-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(1,3-dihydroisoindol-2-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(1,3-dihydro-2H-isoindol-2-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919403
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.150965
• LogD (pH = 7.4): 4.2215505
• Log P: 4.2225347
• 摩尔折射率: 116.2377 cm^3
• 极化性: 43.7016 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5