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

• ChemBase编号: 493398
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H27N3OS/c1-16-19-6-2-3-7-20(19)22-21(16)15-23-9-10-24(17(13-23)8-11-25)14-18-5-4-12-26-18/h2-7,12,17,22,25H,8-11,13-15H2,1H3
• InChIKey: BMGKALOZYPYPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6405125
• LogD (pH = 7.4): 2.4127424
• Log P: 3.360926
• 摩尔折射率: 108.9864 cm^3
• 极化性: 43.239937 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: 3.86
• LOG S: -2.88
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6