2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 558931
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c1-14-10-15(22)11-16(26-14)17(23)21-5-4-19(24,18(2,3)12-21)13-20-6-8-25-9-7-20/h10-11,24H,4-9,12-13H2,1-3H3
• InChIKey: IZJALLAKWYVXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.928121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5010285
• LogD (pH = 7.4): -0.09147827
• Log P: 0.0749358
• 摩尔折射率: 100.1423 cm^3
• 极化性: 37.90865 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.14
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3