{3-[(2,4-difluorophenyl)methyl]-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-yl}methanol

• ChemBase编号: 459824
• 分子式: C26H25F2N3O
• 平均质量: 433.4930064
• 单一同位素质量: 433.19656888
• SMILES: C(#Cc1ccc(CN2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cc1)c1cncnc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H25F2N3O/c27-24-9-8-23(25(28)12-24)13-26(18-32)10-1-11-31(17-26)16-21-5-2-20(3-6-21)4-7-22-14-29-19-30-15-22/h2-3,5-6,8-9,12,14-15,19,32H,1,10-11,13,16-18H2
• InChIKey: AYQBOGHTCCIRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.652621
• LogD (pH = 7.4): 3.4267552
• Log P: 4.2885466
• 摩尔折射率: 117.0168 cm^3
• 极化性: 45.67459 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.61
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7