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

• ChemBase编号: 750890
• 分子式: C21H34ClN3O3
• 平均质量: 411.96596
• 单一同位素质量: 411.22886964
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C21H34ClN3O3/c1-23-7-4-17(5-8-23)25-10-9-24(15-18(25)6-11-26)14-16-12-20(27-2)21(28-3)13-19(16)22/h12-13,17-18,26H,4-11,14-15H2,1-3H3
• InChIKey: DCFWBBDSMAVJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4,5-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): -3.2336237
• LogD (pH = 7.4): -0.40667465
• Log P: 1.5068952
• 摩尔折射率: 114.661 cm^3
• 极化性: 44.912098 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: 2.23
• LOG S: -0.5
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5