2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 746384
• 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(Cc2[nH]nc(c2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H32N4O2/c1-15-11-19(23-22-15)13-24-8-9-25(20(14-24)7-10-26)12-18-5-6-21(27-4)17(3)16(18)2/h5-6,11,20,26H,7-10,12-14H2,1-4H3,(H,22,23)
• InChIKey: GPKNITQPULUXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.58849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46078557
• LogD (pH = 7.4): 1.3138578
• Log P: 2.1405869
• 摩尔折射率: 110.7933 cm^3
• 极化性: 42.210335 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 2.96
• LOG S: -1.49
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6