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

• ChemBase编号: 848909
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C25H33N3O2/c1-18-6-4-5-7-20(18)15-28-12-11-27(16-21(28)10-13-29)17-25-19(2)23-14-22(30-3)8-9-24(23)26-25/h4-9,14,21,26,29H,10-13,15-17H2,1-3H3
• InChIKey: YUMOPPHCFNXVKE-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-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.890056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8284525
• LogD (pH = 7.4): 2.5540473
• Log P: 3.8037946
• 摩尔折射率: 123.6009 cm^3
• 极化性: 48.900764 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: 4.68
• LOG S: -2.83
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6