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

• ChemBase编号: 859387
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N3OS/c24-9-5-19-14-22(7-8-23(19)12-16-6-10-25-15-16)13-18-11-17-3-1-2-4-20(17)21-18/h1-4,6,10-11,15,19,21,24H,5,7-9,12-14H2
• InChIKey: XYPWQCVDRIWAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17633986
• LogD (pH = 7.4): 1.9474458
• Log P: 2.7150652
• 摩尔折射率: 104.1611 cm^3
• 极化性: 41.471237 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -1.77
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6