2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 840258
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C22H33N3O2/c1-16(2)7-9-25-11-10-24(14-18(25)8-12-26)15-22-17(3)20-13-19(27-4)5-6-21(20)23-22/h5-7,13,18,23,26H,8-12,14-15H2,1-4H3
• InChIKey: PSOUVZMYISHQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.890057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10645501
• LogD (pH = 7.4): 1.8684491
• Log P: 2.9271462
• 摩尔折射率: 113.0653 cm^3
• 极化性: 44.655544 Å^3
• 极化表面积: 51.73 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: 4.16
• LOG S: -2.64
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6