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

• ChemBase编号: 483011
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3OS/c24-9-5-18-14-22(7-8-23(18)12-16-6-10-25-15-16)13-17-11-21-20-4-2-1-3-19(17)20/h1-4,6,10-11,15,18,21,24H,5,7-9,12-14H2
• InChIKey: CNOUYPPKLQVFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14018384
• LogD (pH = 7.4): 1.5980546
• Log P: 2.795064
• 摩尔折射率: 104.2836 cm^3
• 极化性: 41.47106 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: -2.26
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6