2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 855678
• 分子式: C22H36FN3O2
• 平均质量: 393.5385432
• 单一同位素质量: 393.27915563
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H36FN3O2/c1-17(2)25-9-6-19(7-10-25)26-12-11-24(16-20(26)8-13-27)15-18-4-5-21(23)22(14-18)28-3/h4-5,14,17,19-20,27H,6-13,15-16H2,1-3H3
• InChIKey: QIWVUIGBYWIWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2252045
• LogD (pH = 7.4): -0.42610374
• Log P: 1.9766067
• 摩尔折射率: 112.7768 cm^3
• 极化性: 43.857502 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -0.58
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5