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

• ChemBase编号: 651716
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C22H28N4OS/c1-18-3-2-4-20(13-18)26-8-7-23-22(26)16-24-9-10-25(21(15-24)5-11-27)14-19-6-12-28-17-19/h2-4,6-8,12-13,17,21,27H,5,9-11,14-16H2,1H3
• InChIKey: XEOFIKJYIHHXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57738376
• LogD (pH = 7.4): 2.5221114
• Log P: 3.0460544
• 摩尔折射率: 125.5137 cm^3
• 极化性: 45.100605 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -2.23
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7