4-fluoro-N-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 595685
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)F)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O4/c1-26-13-17-8-9-18(27-17)20(25)23-10-2-3-14(12-23)11-22-19(24)15-4-6-16(21)7-5-15/h4-9,14H,2-3,10-13H2,1H3,(H,22,24)
• InChIKey: VOGVLEPVZBCGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6563207
• LogD (pH = 7.4): 1.6563209
• Log P: 1.656321
• 摩尔折射率: 99.197 cm^3
• 极化性: 36.90024 Å^3
• 极化表面积: 71.78 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: 1.26
• LOG S: -5.08
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5