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

• ChemBase编号: 699330
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H33N3O3/c1-18-23-6-4-5-7-24(23)26-25(18)17-27-9-10-28(20(16-27)8-11-29)15-19-12-21(30-2)14-22(13-19)31-3/h4-7,12-14,20,26,29H,8-11,15-17H2,1-3H3
• InChIKey: IRKBAFQWNKVDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5805081
• LogD (pH = 7.4): 2.3524234
• Log P: 3.132702
• 摩尔折射率: 125.0229 cm^3
• 极化性: 49.623898 Å^3
• 极化表面积: 60.96 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: 5
• 质子供体: 2
• Log P: 4.22
• LOG S: -2.8
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 6