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

• ChemBase编号: 433589
• 分子式: C16H25ClN2O3
• 平均质量: 328.8343
• 单一同位素质量: 328.15537035
• SMILES: c1(c(cc(cc1OC)CN1CC(N(CC1)C)CCO)Cl)OC
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C16H25ClN2O3/c1-18-5-6-19(11-13(18)4-7-20)10-12-8-14(17)16(22-3)15(9-12)21-2/h8-9,13,20H,4-7,10-11H2,1-3H3
• InChIKey: IDKWRGLIWSCLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(3-chloro-4,5-dimethoxybenzyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1483543
• LogD (pH = 7.4): 0.6258165
• Log P: 1.4800891
• 摩尔折射率: 89.2099 cm^3
• 极化性: 34.937298 Å^3
• 极化表面积: 45.17 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: 2.21
• LOG S: -0.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4