1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 793350
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H31N3O3/c1-15-4-5-16(2)21-20(15)18(17(3)22-21)14-19(26)24-8-6-23(7-9-24)10-12-27-13-11-25/h4-5,22,25H,6-14H2,1-3H3
• InChIKey: BOVRTHDCGVGEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2-(2-{4-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-piperazinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.115046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41519418
• LogD (pH = 7.4): 1.5988898
• Log P: 1.6866118
• 摩尔折射率: 108.6857 cm^3
• 极化性: 42.552223 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7