6-ethyl-4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 315701
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-4-16-11-15(12-17(24)21-16)18(25)23-6-5-20(26,19(2,3)13-23)14-22-7-9-27-10-8-22/h11-12,26H,4-10,13-14H2,1-3H3,(H,21,24)
• InChIKey: OZEWFJYKXKRKOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4164758
• LogD (pH = 7.4): -0.69313234
• Log P: -0.16943209
• 摩尔折射率: 105.47 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.48
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 4