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

• ChemBase编号: 369505
• 分子式: C25H25F2NO3
• 平均质量: 425.4677064
• 单一同位素质量: 425.18025011
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)c1ccc(o1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H25F2NO3/c1-17-6-9-23(31-17)18-4-2-5-19(12-18)24(30)28-11-3-10-25(15-28,16-29)14-20-7-8-21(26)13-22(20)27/h2,4-9,12-13,29H,3,10-11,14-16H2,1H3
• InChIKey: FOFJYVAFHYTQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3546166
• LogD (pH = 7.4): 4.3546166
• Log P: 4.3546166
• 摩尔折射率: 115.5218 cm^3
• 极化性: 44.429073 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.47
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5