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

• ChemBase编号: 394020
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N4OS/c24-9-5-16-12-22(7-8-23(16)11-15-6-10-25-14-15)13-19-20-17-3-1-2-4-18(17)21-19/h1-4,6,10,14,16,24H,5,7-9,11-13H2,(H,20,21)
• InChIKey: KLJBEJXQBJEMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(1H-benzimidazol-2-ylmethyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 11.480456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26772717
• LogD (pH = 7.4): 1.5324397
• Log P: 2.0557268
• 摩尔折射率: 101.4346 cm^3
• 极化性: 40.567463 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 2.85
• LOG S: -1.89
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6