1,2-dimethyl-3-(3-phenylpiperazine-1-carbonyl)-1H-indol-5-ol

• ChemBase编号: 370589
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCNC(C1)c1ccccc1)c(n2C)C
• InChI: InChI=1S/C21H23N3O2/c1-14-20(17-12-16(25)8-9-19(17)23(14)2)21(26)24-11-10-22-18(13-24)15-6-4-3-5-7-15/h3-9,12,18,22,25H,10-11,13H2,1-2H3
• InChIKey: NPZQCXNEUGCKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-(3-phenylpiperazine-1-carbonyl)-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-(3-phenylpiperazine-1-carbonyl)indol-5-ol
• 别名: 1,2-dimethyl-3-[(3-phenylpiperazin-1-yl)carbonyl]-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.501828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0318258
• LogD (pH = 7.4): 2.51836
• Log P: 2.7379842
• 摩尔折射率: 103.0818 cm^3
• 极化性: 40.270782 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.47
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2