2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-4-(pyridin-2-yl)phenol

• ChemBase编号: 413756
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(c2c(ccc(c2)C)C)CCN(Cc2cc(c3ncccc3)ccc2O)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)Cc1cc(ccc1O)c1ccccn1)C
• InChI: InChI=1S/C24H27N3O/c1-18-6-7-19(2)23(15-18)27-13-11-26(12-14-27)17-21-16-20(8-9-24(21)28)22-5-3-4-10-25-22/h3-10,15-16,28H,11-14,17H2,1-2H3
• InChIKey: RDBWRZPBPQVYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-4-(pyridin-2-yl)phenol
• IUPAC传统名: 2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-4-(pyridin-2-yl)phenol
• 别名: 2-{[4-(2,5-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.8212266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.305624
• LogD (pH = 7.4): 3.9852486
• Log P: 4.303679
• 摩尔折射率: 115.8199 cm^3
• 极化性: 45.334457 Å^3
• 极化表面积: 39.6 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: 4.43
• LOG S: -5.15
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4