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

• ChemBase编号: 741462
• 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(Cc2cnccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccnc1
• InChI: InChI=1S/C22H31N3O2/c1-17-18(2)22(27-3)7-6-20(17)15-25-11-10-24(16-21(25)8-12-26)14-19-5-4-9-23-13-19/h4-7,9,13,21,26H,8,10-12,14-16H2,1-3H3
• InChIKey: BNKSKYJEIVIHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-4-(3-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): -0.11010347
• LogD (pH = 7.4): 1.6675781
• Log P: 2.5673592
• 摩尔折射率: 110.48 cm^3
• 极化性: 42.75204 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: -1.04
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6