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

• ChemBase编号: 785390
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1n[nH]cc1
• InChI: InChI=1S/C19H28N4O2/c1-15-11-16(3-4-19(15)25-2)12-23-9-8-22(14-18(23)6-10-24)13-17-5-7-20-21-17/h3-5,7,11,18,24H,6,8-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: AHFUKGAMQKYVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.29
• LOG S: -1.15
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.62626624
• LogD (pH = 7.4): 1.1061299
• Log P: 1.6572661
• 摩尔折射率: 100.7609 cm^3
• 极化性: 38.683723 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
• Acid pKa: 14.18295
• 质子受体: 5
• 质子供体: 2