2-(dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 494167
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(CC(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(onc1C)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)Cc1c(C)noc1C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-17-21(18(2)27-23-17)15-22(26)25(14-11-19-7-5-4-6-8-19)16-20-9-12-24(3)13-10-20/h4-8,20H,9-16H2,1-3H3
• InChIKey: WABUHOOQZOGGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72945094
• LogD (pH = 7.4): 0.8851437
• Log P: 2.4474218
• 摩尔折射率: 109.8011 cm^3
• 极化性: 41.690147 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7