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

• ChemBase编号: 785658
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-28-21-6-4-5-18(13-21)15-26-11-10-25(17-20(26)9-12-27)16-19-14-24-23-8-3-2-7-22(19)23/h2-8,13-14,20,24,27H,9-12,15-17H2,1H3
• InChIKey: ASPGUHCQLIFRGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.119142525
• LogD (pH = 7.4): 1.6064134
• Log P: 2.8569508
• 摩尔折射率: 113.641 cm^3
• 极化性: 45.368443 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: -2.19
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6