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

• ChemBase编号: 758721
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)c2cnc(c3cc4c([nH]cc4)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C24H27N3O2/c1-16(2)12-23(28)20-4-3-11-27(15-20)24(29)19-6-8-22(26-14-19)17-5-7-21-18(13-17)9-10-25-21/h5-10,13-14,16,20,25H,3-4,11-12,15H2,1-2H3
• InChIKey: VJEYXCFQADPZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.106756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.174964
• LogD (pH = 7.4): 4.1761556
• Log P: 4.176171
• 摩尔折射率: 114.1791 cm^3
• 极化性: 46.229736 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.56
• LOG S: -4.23
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5