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

• ChemBase编号: 541416
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc(n1)C
• InChI: InChI=1S/C20H26FN3O/c1-16-3-2-4-19(22-16)14-23-10-11-24(20(15-23)9-12-25)13-17-5-7-18(21)8-6-17/h2-8,20,25H,9-15H2,1H3
• InChIKey: MDBMMJCNBCWKFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009567161
• LogD (pH = 7.4): 1.6924951
• Log P: 2.0537317
• 摩尔折射率: 98.2201 cm^3
• 极化性: 38.108055 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: 2.92
• LOG S: -2.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6