N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 387666
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N(Cc1oncc1)C)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N(Cc1ccno1)C)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-20(13-17-9-10-19-23-17)18(22)14-21-11-5-8-16(12-21)15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-14H2,1H3
• InChIKey: IFIJPTUWTZLLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34425768
• LogD (pH = 7.4): 1.3011757
• Log P: 1.6667249
• 摩尔折射率: 90.329 cm^3
• 极化性: 34.40347 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.41
• LOG S: -2.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5