2-[4-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 355491
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C21H24FN3O3/c1-23-19-5-4-16(22)11-15(19)12-20(23)21(27)25-8-7-24(17(13-25)6-9-26)14-18-3-2-10-28-18/h2-5,10-12,17,26H,6-9,13-14H2,1H3
• InChIKey: YMBRGVWJNVWGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-fluoro-1-methylindole-2-carbonyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6944816
• LogD (pH = 7.4): 1.6683853
• Log P: 1.7178435
• 摩尔折射率: 104.8884 cm^3
• 极化性: 40.558617 Å^3
• 极化表面积: 61.85 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: 1
• Log P: 0.63
• LOG S: -2.55
• 极化表面积: 61.85 Å^2
• 可自由旋转的化学键: 5