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

• ChemBase编号: 443629
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c[nH]c2c1cccc2)c1ncc(C(=O)N2CC(C(=O)CC(C)C)CCC2)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-16(2)12-23(28)18-6-5-11-27(15-18)24(29)17-9-10-22(25-13-17)20-14-26-21-8-4-3-7-19(20)21/h3-4,7-10,13-14,16,18,26H,5-6,11-12,15H2,1-2H3
• InChIKey: QFWNRODQQBFGCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.175686
• LogD (pH = 7.4): 4.1761646
• Log P: 4.176171
• 摩尔折射率: 114.1791 cm^3
• 极化性: 46.23469 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