3-[1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 459850
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C20H28N2O5/c1-14-11-16(23)12-18(27-14)20(25)22-8-6-15(7-9-22)4-5-19(24)21-13-17-3-2-10-26-17/h11-12,15,17H,2-10,13H2,1H3,(H,21,24)
• InChIKey: YAOLAQDRDWXGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(6-methyl-4-oxopyran-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.565515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60289097
• LogD (pH = 7.4): 0.60289156
• Log P: 0.60289156
• 摩尔折射率: 103.2071 cm^3
• 极化性: 38.8226 Å^3
• 极化表面积: 84.94 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: 1
• Log P: -0.95
• LOG S: -2.44
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6