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

• ChemBase编号: 635082
• 分子式: C25H35FN4O
• 平均质量: 426.5700032
• 单一同位素质量: 426.27948998
• SMILES: N1(CC(N(Cc2nc(ccc2)C)CC1)CCO)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C25H35FN4O/c1-19-16-21(26)6-7-25(19)28-11-8-23(9-12-28)30-14-13-29(24(18-30)10-15-31)17-22-5-3-4-20(2)27-22/h3-7,16,23-24,31H,8-15,17-18H2,1-2H3
• InChIKey: RAHKIAFPOIVXGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26626286
• LogD (pH = 7.4): 1.5160618
• Log P: 2.7606063
• 摩尔折射率: 124.5983 cm^3
• 极化性: 47.654736 Å^3
• 极化表面积: 42.84 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: 3.84
• LOG S: -4.16
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6