1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 436755
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H25N3O3/c1-14-6-7-15(2)21-20(14)17(16(3)23-21)13-19(26)24-8-10-25(11-9-24)22(27)18-5-4-12-28-18/h4-7,12,23H,8-11,13H2,1-3H3
• InChIKey: BGDJQCYXBYKIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.29
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 108.6825 cm^3
• 极化性: 41.641674 Å^3
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5650046
• LogD (pH = 7.4): 2.5650048
• Log P: 2.5650048