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

• ChemBase编号: 380782
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3nc(cnc3C)C)ccc2O)CC1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c(c1)CN1CCN(CC1)c1cccc(c1C)C)O)C
• InChI: InChI=1S/C25H30N4O/c1-17-6-5-7-23(19(17)3)29-12-10-28(11-13-29)16-22-14-21(8-9-24(22)30)25-20(4)26-15-18(2)27-25/h5-9,14-15,30H,10-13,16H2,1-4H3
• InChIKey: XXUWHSXQNLGRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(3,6-dimethylpyrazin-2-yl)phenol
• IUPAC传统名: 2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(3,6-dimethylpyrazin-2-yl)phenol
• 别名: 2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(3,6-dimethyl-2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7237897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4311656
• LogD (pH = 7.4): 3.0659423
• Log P: 3.3471413
• 摩尔折射率: 122.846 cm^3
• 极化性: 47.939495 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.46
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4