5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 588248
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(cc(=O)c(co1)O)C(=O)NCC1CN(C/C(=C/CC)/C)CCC1
• Canonical SMILES: CC/C=C(/CN1CCCC(C1)CNC(=O)c1occ(c(=O)c1)O)\C
• InChI: InChI=1S/C18H26N2O4/c1-3-5-13(2)10-20-7-4-6-14(11-20)9-19-18(23)17-8-15(21)16(22)12-24-17/h5,8,12,14,22H,3-4,6-7,9-11H2,1-2H3,(H,19,23)/b13-5+
• InChIKey: LCIPVVWABRKCDQ-WLRTZDKTSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxopyran-2-carboxamide
• 别名: 5-hydroxy-N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-3-yl}methyl)-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.258626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0721616
• LogD (pH = 7.4): 0.6855547
• Log P: 1.41415
• 摩尔折射率: 95.8166 cm^3
• 极化性: 35.831646 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6