N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 512279
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-26(16-21-14-22(28-25-21)17-7-3-2-4-8-17)23(27)19-10-5-9-18(13-19)20-11-6-12-24-15-20/h2-5,7-10,13-14,20,24H,6,11-12,15-16H2,1H3
• InChIKey: KNCGKOXOSNPJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.024084235
• LogD (pH = 7.4): 0.7193418
• Log P: 3.1919737
• 摩尔折射率: 110.8199 cm^3
• 极化性: 43.318764 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5