2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 348187
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H27N3O3/c1-15-3-4-20-19(11-15)16(2)21(23-20)22(27)25-8-7-24(18(13-25)5-9-26)12-17-6-10-28-14-17/h3-4,6,10-11,14,18,23,26H,5,7-9,12-13H2,1-2H3
• InChIKey: DFVWAXAWKLDXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1-(3-furylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.74197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4409364
• LogD (pH = 7.4): 2.409559
• Log P: 2.4583073
• 摩尔折射率: 109.9802 cm^3
• 极化性: 42.66003 Å^3
• 极化表面积: 72.71 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: 2
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 72.71 Å^2
• 可自由旋转的化学键: 5