N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 396081
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: c1(c(c(CNC(=O)C2CN(Cc3occc3)CCC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22F2N2O3/c1-25-16-7-6-13(17(20)18(16)21)10-22-19(24)14-4-2-8-23(11-14)12-15-5-3-9-26-15/h3,5-7,9,14H,2,4,8,10-12H2,1H3,(H,22,24)
• InChIKey: ZDXODNHJKRVEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.756942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4467461
• LogD (pH = 7.4): 1.2941612
• Log P: 2.4728465
• 摩尔折射率: 93.447 cm^3
• 极化性: 35.450592 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.53
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6