2-{4-[(2-chlorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 683148
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: N1(C(CN(Cc2c(Cl)cccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O/c1-16-5-4-7-18(22-16)14-24-11-10-23(15-19(24)9-12-25)13-17-6-2-3-8-20(17)21/h2-8,19,25H,9-15H2,1H3
• InChIKey: PCDZIQOCLFYIPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6371241
• LogD (pH = 7.4): 2.2406478
• Log P: 2.5150745
• 摩尔折射率: 102.8085 cm^3
• 极化性: 40.3267 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.16
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6