2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 767509
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C22H30ClN3O3/c1-16-5-4-6-18(24-16)14-26-11-10-25(15-19(26)9-12-27)13-17-7-8-20(28-2)22(29-3)21(17)23/h4-8,19,27H,9-15H2,1-3H3
• InChIKey: UORYANZXAPZQNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2-chloro-3,4-dimethoxybenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Log P: 2.1997318
• 摩尔折射率: 115.7349 cm^3
• 极化性: 45.38999 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60309017
• LogD (pH = 7.4): 2.0335991

Provided by Chembridge

• Log P: 2.99
• LOG S: -2.04
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1