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

• ChemBase编号: 317259
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H27N3OS/c1-22-13-18(20-4-2-3-5-21(20)22)14-23-8-9-24(19(15-23)6-10-25)12-17-7-11-26-16-17/h2-5,7,11,13,16,19,25H,6,8-10,12,14-15H2,1H3
• InChIKey: FSLMLNWLHZLVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-indol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-methyl-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): 0.06485283
• LogD (pH = 7.4): 1.7977344
• Log P: 3.0187402
• 摩尔折射率: 109.1803 cm^3
• 极化性: 43.233597 Å^3
• 极化表面积: 31.64 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.1
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6