2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 562790
• 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(cc(c2)Cl)OC)OC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C23H38ClN3O3/c1-17(2)26-8-5-20(6-9-26)27-11-10-25(16-21(27)7-12-28)15-18-13-19(24)14-22(29-3)23(18)30-4/h13-14,17,20-21,28H,5-12,15-16H2,1-4H3
• InChIKey: RDGDRBJICPDYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(5-chloro-2,3-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): -2.5780847
• LogD (pH = 7.4): 0.015924977
• Log P: 2.2802782
• 摩尔折射率: 123.8284 cm^3
• 极化性: 48.588394 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: 3.07
• LOG S: -1.27
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5