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

• ChemBase编号: 750624
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(CN(Cc2c(ccc(c2)C)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H35N3O/c1-17-4-5-18(2)19(14-17)15-23-11-12-24(21(16-23)8-13-25)20-6-9-22(3)10-7-20/h4-5,14,20-21,25H,6-13,15-16H2,1-3H3
• InChIKey: DBQKRNRKXKRICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-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): -3.7314088
• LogD (pH = 7.4): -0.5240256
• Log P: 2.245036
• 摩尔折射率: 107.0122 cm^3
• 极化性: 41.567963 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: 3.0
• LOG S: -1.07
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5