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

• ChemBase编号: 850938
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C(C)C
• InChI: InChI=1S/C19H32N2O2/c1-14(2)20-9-10-21(18(13-20)8-11-22)12-17-6-7-19(23-5)16(4)15(17)3/h6-7,14,18,22H,8-13H2,1-5H3
• InChIKey: ZHYROUIVUOFKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2850197
• LogD (pH = 7.4): 1.3748449
• Log P: 2.8339415
• 摩尔折射率: 97.1917 cm^3
• 极化性: 37.74296 Å^3
• 极化表面积: 35.94 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: 3.59
• LOG S: -1.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4