5-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 464956
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O2/c1-16-26-13-21(18-6-8-20(25)9-7-18)24(27-16)19-4-3-11-28(15-19)14-17-5-10-23(30-2)22(29)12-17/h5-10,12-13,19,29H,3-4,11,14-15H2,1-2H3
• InChIKey: RJNCNCZSAKBXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)-2-methoxyphenol
• 别名: 5-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.868815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6475154
• LogD (pH = 7.4): 3.4373481
• Log P: 4.242099
• 摩尔折射率: 115.9198 cm^3
• 极化性: 45.38355 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.09
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4