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

• ChemBase编号: 487243
• 分子式: C20H25ClFN3O
• 平均质量: 377.8834032
• 单一同位素质量: 377.16701834
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H25ClFN3O/c1-15-3-2-4-18(23-15)13-25-9-8-24(14-19(25)7-10-26)12-16-5-6-17(22)11-20(16)21/h2-6,11,19,26H,7-10,12-14H2,1H3
• InChIKey: BELNNVFNIKDJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2-chloro-4-fluorobenzyl)-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): 1.0892502
• LogD (pH = 7.4): 2.5000505
• Log P: 2.6577764
• 摩尔折射率: 103.0249 cm^3
• 极化性: 39.98954 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: 3.63
• LOG S: -2.53
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6