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

• ChemBase编号: 508277
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)F)CCC2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H21FN2O3/c1-13-17(8-10-25-13)19(24)22-9-2-3-14(12-22)11-21-18(23)15-4-6-16(20)7-5-15/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,21,23)
• InChIKey: KTCXVEPNNHQTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1401029
• LogD (pH = 7.4): 2.1401033
• Log P: 2.1401033
• 摩尔折射率: 93.0246 cm^3
• 极化性: 34.266438 Å^3
• 极化表面积: 62.55 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: 1.98
• LOG S: -4.39
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4