2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 744625
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H24FN3O3/c1-13-15(14-4-2-5-16(21)19(14)22-13)12-18(25)23-7-9-24(10-8-23)20(26)17-6-3-11-27-17/h2,4-5,17,22H,3,6-12H2,1H3
• InChIKey: ORICLADCGVHDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.210075
• LogD (pH = 7.4): 1.210075
• Log P: 1.210075
• 摩尔折射率: 99.4948 cm^3
• 极化性: 38.8789 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.65
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3