4-methyl-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-2-oxopentanamide

• ChemBase编号: 550792
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(CC(CNC(=O)C(=O)CC(C)C)CCC1)C1CCOCC1
• Canonical SMILES: CC(CC(=O)C(=O)NCC1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C17H30N2O3/c1-13(2)10-16(20)17(21)18-11-14-4-3-7-19(12-14)15-5-8-22-9-6-15/h13-15H,3-12H2,1-2H3,(H,18,21)
• InChIKey: DAAGQWIVJCDDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-2-oxopentanamide
• IUPAC传统名: 4-methyl-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-2-oxopentanamide
• 别名: 4-methyl-2-oxo-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}pentanamide

理论计算性质

JChem

• Acid pKa: 13.529293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8305818
• LogD (pH = 7.4): -0.272221
• Log P: 1.4048808
• 摩尔折射率: 87.1309 cm^3
• 极化性: 34.089222 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6