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

• ChemBase编号: 450237
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H37N3O2/c1-17-14-22(27-4)18(2)13-19(17)15-24-10-11-25(21(16-24)7-12-26)20-5-8-23(3)9-6-20/h13-14,20-21,26H,5-12,15-16H2,1-4H3
• InChIKey: TVEHPLPBEKKMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-methoxy-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6284635
• LogD (pH = 7.4): -0.4262827
• Log P: 2.0873647
• 摩尔折射率: 113.4754 cm^3
• 极化性: 44.06642 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.15
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5