2-{4-[(3,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 493097
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H35N3O/c1-17-12-18(2)14-19(13-17)15-23-9-10-24(21(16-23)6-11-25)20-4-7-22(3)8-5-20/h12-14,20-21,25H,4-11,15-16H2,1-3H3
• InChIKey: REHCZGZBVRNTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-dimethylbenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6125267
• LogD (pH = 7.4): -0.40424278
• Log P: 2.245036
• 摩尔折射率: 107.0122 cm^3
• 极化性: 41.568085 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -0.73
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5