{4-[(3-fluorophenyl)methyl]-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 449617
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1c(N2CCC(Cc3cc(F)ccc3)(CC2)CO)nccc1OC
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-24-16-5-8-20-17(21-16)22-9-6-18(13-23,7-10-22)12-14-3-2-4-15(19)11-14/h2-5,8,11,23H,6-7,9-10,12-13H2,1H3
• InChIKey: OVNLNXMECYYUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.100991
• LogD (pH = 7.4): 3.1504166
• Log P: 3.1510873
• 摩尔折射率: 91.7264 cm^3
• 极化性: 34.179775 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.96
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5