N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 686231
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: n1c(cc(o1)CNC(=O)CN1CCC(CC1)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O2/c24-20-8-6-19(7-9-20)22-14-21(29-26-22)15-25-23(28)16-27-12-10-18(11-13-27)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15-16H2,(H,25,28)
• InChIKey: MGGRPDGJZKONJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-{[3-(4-fluorophenyl)-5-isoxazolyl]methyl}-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.795215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8555695
• LogD (pH = 7.4): 3.335029
• Log P: 3.5408726
• 摩尔折射率: 110.4899 cm^3
• 极化性: 43.16203 Å^3
• 极化表面积: 58.37 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: 2.71
• LOG S: -4.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6