N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 757473
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(occ1CNC(=O)CN1CC(c2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(16-26-13-7-12-20(15-26)18-8-3-1-4-9-18)24-14-21-17-28-23(25-21)19-10-5-2-6-11-19/h1-6,8-11,17,20H,7,12-16H2,(H,24,27)
• InChIKey: MUUWNOVHLARGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2772055
• LogD (pH = 7.4): 2.8873353
• Log P: 3.2066357
• 摩尔折射率: 119.4016 cm^3
• 极化性: 42.84911 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: 3.91
• LOG S: -5.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6