4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 631671
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H28N2O3/c1-26-21-4-2-3-18(13-21)15-23-11-10-22(16-19(23)9-12-24)14-17-5-7-20(25)8-6-17/h2-8,13,19,24-25H,9-12,14-16H2,1H3
• InChIKey: SWVXWUAANCXYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.50986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13836639
• LogD (pH = 7.4): 1.6320485
• Log P: 2.2761734
• 摩尔折射率: 104.5354 cm^3
• 极化性: 40.71987 Å^3
• 极化表面积: 56.17 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: 3.03
• LOG S: -0.76
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6