2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 539741
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cn(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C21H32N4O2/c1-16-17(2)21(27-4)6-5-19(16)14-25-9-8-24(15-20(25)7-10-26)13-18-11-22-23(3)12-18/h5-6,11-12,20,26H,7-10,13-15H2,1-4H3
• InChIKey: AKEXEXZXAMWCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4311985
• LogD (pH = 7.4): 1.3433352
• Log P: 2.2128916
• 摩尔折射率: 121.5403 cm^3
• 极化性: 42.209137 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.17
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6