6-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 623478
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(ccc(c2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1cc(O)nc(n1)C)F
• InChI: InChI=1S/C18H22FN3O2/c1-12-20-17(9-18(23)21-12)13-4-3-7-22(10-13)11-14-8-15(24-2)5-6-16(14)19/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: XSJNBBJZLHACMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3511863
• LogD (pH = 7.4): 2.9933321
• Log P: 3.3492277
• 摩尔折射率: 91.0971 cm^3
• 极化性: 34.46017 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.66
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4