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

• ChemBase编号: 640659
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-26-20-6-4-17(5-7-20)13-24-10-9-23(15-19(24)8-11-25)14-18-12-16(2)21-22-18/h4-7,12,19,25H,3,8-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: ACIHUMGXUDYQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-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): -0.8469625
• LogD (pH = 7.4): 0.8935949
• Log P: 1.4705521
• 摩尔折射率: 105.4595 cm^3
• 极化性: 40.52174 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -1.41
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6