N-[(4-fluorophenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 709626
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H24FN3O3/c1-14-12-18(23-27-14)20(26)24-10-8-15(9-11-24)4-7-19(25)22-13-16-2-5-17(21)6-3-16/h2-3,5-6,12,15H,4,7-11,13H2,1H3,(H,22,25)
• InChIKey: OCUJPHWVBLPKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.526202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2113845
• LogD (pH = 7.4): 2.2113845
• Log P: 2.2113845
• 摩尔折射率: 100.2554 cm^3
• 极化性: 37.294315 Å^3
• 极化表面积: 75.44 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: 1.48
• LOG S: -4.89
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6