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

• ChemBase编号: 743031
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: n1c(noc1CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1onc(n1)c1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O2/c23-18-8-7-17(19(24)11-18)12-22(15-28)9-4-10-27(14-22)13-20-25-21(26-29-20)16-5-2-1-3-6-16/h1-3,5-8,11,28H,4,9-10,12-15H2
• InChIKey: BVPWISKUVSESSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9875078
• LogD (pH = 7.4): 4.331416
• Log P: 4.4683986
• 摩尔折射率: 117.8701 cm^3
• 极化性: 40.721207 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.64
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6