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

• ChemBase编号: 692112
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1)O
• InChI: InChI=1S/C22H30N2O3/c1-17-12-19(6-7-22(17)27-2)15-24-10-9-23(16-20(24)8-11-25)14-18-4-3-5-21(26)13-18/h3-7,12-13,20,25-26H,8-11,14-16H2,1-2H3
• InChIKey: ULNVLSXPXWEYJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.7720494
• 摩尔折射率: 109.5766 cm^3
• 极化性: 42.48644 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
• Acid pKa: 9.440822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39132157
• LogD (pH = 7.4): 2.1601665

Provided by Chembridge

• Log P: 3.53
• LOG S: -1.37
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2