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

• ChemBase编号: 527330
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C21H28N4OS/c1-2-25-20-6-4-3-5-19(20)22-21(25)15-23-9-10-24(18(14-23)7-11-26)13-17-8-12-27-16-17/h3-6,8,12,16,18,26H,2,7,9-11,13-15H2,1H3
• InChIKey: BQTDJKIBBVSBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-benzimidazol-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): 0.3267676
• LogD (pH = 7.4): 2.1046822
• Log P: 2.6362107
• 摩尔折射率: 111.0799 cm^3
• 极化性: 44.17419 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: 3.39
• LOG S: -2.48
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6