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

• ChemBase编号: 707396
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-4-22-7-5-16(13-17(22)24)18(25)23-8-6-20(26,19(2,3)14-23)15-21-9-11-27-12-10-21/h5,7,13,26H,4,6,8-12,14-15H2,1-3H3
• InChIKey: HQUSHRHPQBPHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-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: 13.928127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5605974
• LogD (pH = 7.4): -0.83714527
• Log P: -0.31354317
• 摩尔折射率: 104.7722 cm^3
• 极化性: 40.174908 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 0.02
• LOG S: -3.28
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4