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

• ChemBase编号: 777001
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1c(cc(o1)CNC(=O)CC1CCN(CC1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)24-8-6-15(7-9-24)10-20(25)22-13-18-12-19(23-26-18)16-4-3-5-17(21)11-16/h3-5,11-12,14-15H,6-10,13H2,1-2H3,(H,22,25)
• InChIKey: ZHJQZCVAGGVSDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50790197
• LogD (pH = 7.4): 0.9022202
• Log P: 2.8267953
• 摩尔折射率: 99.7441 cm^3
• 极化性: 39.173756 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: 1.98
• LOG S: -3.51
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6