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

• ChemBase编号: 379059
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H24F3N3O/c1-14-3-2-4-15(24-14)11-26-9-8-25(12-16(26)7-10-27)13-17-18(21)5-6-19(22)20(17)23/h2-6,16,27H,7-13H2,1H3
• InChIKey: VHPUWCYHKBRBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(2,3,6-trifluorobenzyl)-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): 1.130384
• LogD (pH = 7.4): 2.2642097
• Log P: 2.3391354
• 摩尔折射率: 98.6529 cm^3
• 极化性: 37.496456 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: 3.14
• LOG S: -2.38
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6