N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 617626
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nocc1)C(=O)NCC1(CCN(Cc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1nocc1)NCC1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(21-11-16-28-25-21)24-18-23(20-9-5-2-6-10-20)12-14-26(15-13-23)17-19-7-3-1-4-8-19/h1-11,16H,12-15,17-18H2,(H,24,27)
• InChIKey: YEPOWSCXHBEIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.308964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23543407
• LogD (pH = 7.4): 1.7290399
• Log P: 3.5216427
• 摩尔折射率: 110.4779 cm^3
• 极化性: 42.028454 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: 2.3
• LOG S: -3.9
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6