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

• ChemBase编号: 387325
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H33N3O3/c1-26-16-20(24-6-4-5-7-25(24)26)17-27-9-10-28(21(18-27)8-11-29)15-19-12-22(30-2)14-23(13-19)31-3/h4-7,12-14,16,21,29H,8-11,15,17-18H2,1-3H3
• InChIKey: LNDGNWCEDBSUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-methyl-1H-indol-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(1-methylindol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[(1-methyl-1H-indol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013023686
• LogD (pH = 7.4): 1.7241774
• Log P: 2.9229555
• 摩尔折射率: 125.0009 cm^3
• 极化性: 49.620293 Å^3
• 极化表面积: 50.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -2.84
• 极化表面积: 50.1 Å^2
• 可自由旋转的化学键: 6