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

• ChemBase编号: 350354
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)OC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H35N3O3/c1-22-9-6-18(7-10-22)24-12-11-23(16-19(24)8-13-25)15-17-4-5-20(26-2)14-21(17)27-3/h4-5,14,18-19,25H,6-13,15-16H2,1-3H3
• InChIKey: NYWAETYGXXDCCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.166533
• LogD (pH = 7.4): -1.1373477
• Log P: 0.90285057
• 摩尔折射率: 109.8562 cm^3
• 极化性: 43.042854 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: 0.03
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5