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

• ChemBase编号: 516709
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: C1(C(=O)NCc2c(cc(cc2)F)F)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2/c19-15-6-5-13(17(20)9-15)10-21-18(23)14-3-1-7-22(11-14)12-16-4-2-8-24-16/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)
• InChIKey: LTJABVKUEPXGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807758
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29199445
• LogD (pH = 7.4): 1.4481466
• Log P: 2.6305177
• 摩尔折射率: 86.9838 cm^3
• 极化性: 32.90288 Å^3
• 极化表面积: 45.48 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: 2.17
• LOG S: -3.49
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5