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

• ChemBase编号: 562662
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C22H29N3OS/c1-2-24-15-19(21-5-3-4-6-22(21)24)14-23-9-10-25(20(16-23)7-11-26)13-18-8-12-27-17-18/h3-6,8,12,15,17,20,26H,2,7,9-11,13-14,16H2,1H3
• InChIKey: BFOJHCAPXSYHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44946334
• LogD (pH = 7.4): 2.1902657
• Log P: 3.3755481
• 摩尔折射率: 113.9289 cm^3
• 极化性: 45.07914 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 4.41
• LOG S: -3.3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6