2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 396537
• 分子式: C23H38ClN3O3
• 平均质量: 440.01912
• 单一同位素质量: 439.26016977
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C23H38ClN3O3/c1-17(2)26-10-7-19(8-11-26)27-13-12-25(16-20(27)9-14-28)15-18-5-6-21(29-3)23(30-4)22(18)24/h5-6,17,19-20,28H,7-16H2,1-4H3
• InChIKey: FAHXAPQKVCRWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-3,4-dimethoxybenzyl)-1-(1-isopropyl-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): -2.6490948
• LogD (pH = 7.4): -0.010596414
• Log P: 2.2802782
• 摩尔折射率: 123.8284 cm^3
• 极化性: 48.618282 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.18
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5