2-[4-(1H-indol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 517052
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-28-22-7-4-5-18(13-22)15-26-11-10-25(17-21(26)9-12-27)16-20-14-19-6-2-3-8-23(19)24-20/h2-8,13-14,21,24,27H,9-12,15-17H2,1H3
• InChIKey: DNGUVEADOPDXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-indol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(1H-indol-2-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.47086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23773037
• LogD (pH = 7.4): 2.0089211
• Log P: 2.776952
• 摩尔折射率: 113.5185 cm^3
• 极化性: 45.368618 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: 3.69
• LOG S: -1.78
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6