2-{2-[4-(1,7-dimethyl-1H-indole-2-carbonyl)piperazin-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 412777
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C19H27N3O3/c1-15-4-3-5-16-14-17(20(2)18(15)16)19(24)22-8-6-21(7-9-22)10-12-25-13-11-23/h3-5,14,23H,6-13H2,1-2H3
• InChIKey: ULKLWHLOBUCEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1,7-dimethyl-1H-indole-2-carbonyl)piperazin-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-(1,7-dimethylindole-2-carbonyl)piperazin-1-yl]ethoxy}ethanol
• 别名: 2-(2-{4-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01011224
• LogD (pH = 7.4): 1.0739269
• Log P: 1.1371409
• 摩尔折射率: 99.2176 cm^3
• 极化性: 38.735405 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.85
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6