2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 533731
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2ncccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccccn1
• InChI: InChI=1S/C22H31N3O2/c1-17-18(2)22(27-3)8-7-19(17)14-25-12-11-24(16-21(25)9-13-26)15-20-6-4-5-10-23-20/h4-8,10,21,26H,9,11-16H2,1-3H3
• InChIKey: VXMGVEMKQRNMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-4-(2-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10184152
• LogD (pH = 7.4): 1.8823836
• Log P: 2.6488311
• 摩尔折射率: 109.9578 cm^3
• 极化性: 42.752895 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.44
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6