5-methyl-5-phenyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-2-one

• ChemBase编号: 788532
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)CN1CC(C)(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2/c1-14(2)17-11-16(20-23-17)12-21-13-19(3,10-9-18(21)22)15-7-5-4-6-8-15/h4-8,11,14H,9-10,12-13H2,1-3H3
• InChIKey: VPJMTDZMYAPNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(5-isopropylisoxazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.222959
• LogD (pH = 7.4): 3.22296
• Log P: 3.22296
• 摩尔折射率: 90.398 cm^3
• 极化性: 34.715244 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 3.17
• LOG S: -4.77
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4