2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 399582
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(CC(=O)N2CC(Nc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-17(14(2)23-20-13)11-18(22)21-10-6-9-16(12-21)19-15-7-4-3-5-8-15/h3-5,7-8,16,19H,6,9-12H2,1-2H3
• InChIKey: CMSSKQNVFWTJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(phenylamino)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6362135
• LogD (pH = 7.4): 1.686267
• Log P: 1.686944
• 摩尔折射率: 91.6584 cm^3
• 极化性: 33.942333 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.13
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4