1-{1-[6-(isoquinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 701267
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)c2cnc(c3c4c(cncc4)ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C25H27N3O2/c1-17(2)13-24(29)20-6-4-12-28(16-20)25(30)19-8-9-23(27-15-19)22-7-3-5-18-14-26-11-10-21(18)22/h3,5,7-11,14-15,17,20H,4,6,12-13,16H2,1-2H3
• InChIKey: OKHLYYTZPSDYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(isoquinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(isoquinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-{1-[(6-isoquinolin-5-ylpyridin-3-yl)carbonyl]piperidin-3-yl}-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.92452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7819693
• LogD (pH = 7.4): 3.848282
• Log P: 3.8492131
• 摩尔折射率: 117.3859 cm^3
• 极化性: 47.64343 Å^3
• 极化表面积: 63.16 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: 2.37
• LOG S: -4.15
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5