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

• ChemBase编号: 324388
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(cc(no1)Cc1ccc(F)cc1)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)c1onc(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)24-9-7-16(8-10-24)13-22-20(25)19-12-18(23-26-19)11-15-3-5-17(21)6-4-15/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,22,25)
• InChIKey: SFEWTXCKCLTUKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.441682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7170409
• LogD (pH = 7.4): 0.44665542
• Log P: 2.5632026
• 摩尔折射率: 100.3189 cm^3
• 极化性: 37.555687 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: 3.14
• LOG S: -4.64
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5