2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 678877
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(CN(Cc2cc(c(cc2C)C)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H33N3O/c1-17-12-19(3)21(13-18(17)2)14-25-9-10-26(23(16-25)8-11-27)15-22-7-5-6-20(4)24-22/h5-7,12-13,23,27H,8-11,14-16H2,1-4H3
• InChIKey: ZSHJKOFHWIGMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(2,4,5-trimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6274224
• LogD (pH = 7.4): 2.4458387
• Log P: 3.451294
• 摩尔折射率: 113.1273 cm^3
• 极化性: 43.787 Å^3
• 极化表面积: 39.6 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: 4.17
• LOG S: -2.99
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6