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

• ChemBase编号: 747222
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H32N4O3/c1-16-18(12-22-23(16)2)14-24-6-7-25(19(15-24)5-8-26)13-17-9-20(27-3)11-21(10-17)28-4/h9-12,19,26H,5-8,13-15H2,1-4H3
• InChIKey: RMUHFCIYLIWCND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.52
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.12

JChem

• 摩尔折射率: 123.0708 cm^3
• 极化性: 42.959385 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0665904
• LogD (pH = 7.4): 0.66848874
• Log P: 1.2279389