[2-methoxy-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 536847
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c(ccc(c1)CN1CCN(Cc2cc(ccc2)C)CC1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H28N2O2/c1-17-4-3-5-18(12-17)14-22-8-10-23(11-9-22)15-19-6-7-21(25-2)20(13-19)16-24/h3-7,12-13,24H,8-11,14-16H2,1-2H3
• InChIKey: PSEJECJISRAAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-methoxy-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-methoxy-5-{[4-(3-methylbenzyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37093803
• LogD (pH = 7.4): 2.143852
• Log P: 3.0746357
• 摩尔折射率: 103.5837 cm^3
• 极化性: 40.052116 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.71
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6