{3-[(2,4-difluorophenyl)methyl]-1-(furan-3-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 317249
• 分子式: C18H19F2NO3
• 平均质量: 335.3451664
• 单一同位素质量: 335.13329991
• SMILES: C(=O)(N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1cocc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cocc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2NO3/c19-15-3-2-13(16(20)8-15)9-18(12-22)5-1-6-21(11-18)17(23)14-4-7-24-10-14/h2-4,7-8,10,22H,1,5-6,9,11-12H2
• InChIKey: CXGSELVONXPZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(furan-3-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(furan-3-carbonyl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(3-furoyl)-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): 2.5878289
• LogD (pH = 7.4): 2.5878289
• Log P: 2.5878289
• 摩尔折射率: 85.3584 cm^3
• 极化性: 31.84958 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.53
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4