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

• ChemBase编号: 696442
• 分子式: C24H25F2N3O2
• 平均质量: 425.4710064
• 单一同位素质量: 425.1914835
• SMILES: c1(ncccn1)Oc1ccc(CN2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2N3O2/c25-20-6-5-19(22(26)13-20)14-24(17-30)9-1-12-29(16-24)15-18-3-7-21(8-4-18)31-23-27-10-2-11-28-23/h2-8,10-11,13,30H,1,9,12,14-17H2
• InChIKey: GOGYDIJEXXDSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[4-(2-pyrimidinyloxy)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): 1.86233
• LogD (pH = 7.4): 3.6283505
• Log P: 4.3465505
• 摩尔折射率: 115.367 cm^3
• 极化性: 43.868282 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.65
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7