2-methyl-6-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 720083
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(c(c(ccc1)C)O)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1O)C
• InChI: InChI=1S/C20H26N2O/c1-16-5-3-7-18(13-16)14-21-9-11-22(12-10-21)15-19-8-4-6-17(2)20(19)23/h3-8,13,23H,9-12,14-15H2,1-2H3
• InChIKey: TZFQKODDHLQFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-methyl-6-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)phenol
• 别名: 2-methyl-6-{[4-(3-methylbenzyl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.396404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1502512
• LogD (pH = 7.4): 2.825437
• Log P: 3.6971188
• 摩尔折射率: 97.3267 cm^3
• 极化性: 37.475433 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.64
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4