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

• ChemBase编号: 496294
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H32N4O/c26-13-10-18-15-24(11-12-25(18)14-17-6-2-1-3-7-17)16-21-22-19-8-4-5-9-20(19)23-21/h4-5,8-9,17-18,26H,1-3,6-7,10-16H2,(H,22,23)
• InChIKey: IDNMXUYUXKJBGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.482782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7156975
• LogD (pH = 7.4): 0.84071845
• Log P: 2.6650949
• 摩尔折射率: 105.4612 cm^3
• 极化性: 42.677597 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: 4.07
• LOG S: -2.26
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6