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

• ChemBase编号: 432579
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(nc(ccn1)OC)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-24-16-7-9-20-17(21-16)22-10-2-8-18(12-22,13-23)11-14-3-5-15(19)6-4-14/h3-7,9,23H,2,8,10-13H2,1H3
• InChIKey: MMXOMSHIJZJHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2575593
• LogD (pH = 7.4): 3.3063333
• Log P: 3.306995
• 摩尔折射率: 91.5724 cm^3
• 极化性: 34.17932 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: 3.85
• LOG S: -4.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5