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

• ChemBase编号: 609777
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H34N4O2/c1-20-21(2)26(32-3)10-9-23(20)18-29-13-12-28(19-25(29)11-14-31)16-22-15-27-30(17-22)24-7-5-4-6-8-24/h4-10,15,17,25,31H,11-14,16,18-19H2,1-3H3
• InChIKey: IXTPRDXDGMZNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(1-phenyl-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-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(1-phenyl-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): 1.2390956
• LogD (pH = 7.4): 3.0136032
• Log P: 3.87085
• 摩尔折射率: 130.9986 cm^3
• 极化性: 50.74452 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -3.38
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7