5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 412964
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-18(2)13-22(17(24)15-4-5-16(23)20(3)12-15)7-6-19(18,25)14-21-8-10-26-11-9-21/h4-5,12,25H,6-11,13-14H2,1-3H3
• InChIKey: YKWUMRMGDKNLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-1-methylpyridin-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): -2.917406
• LogD (pH = 7.4): -1.1939533
• Log P: -0.67035115
• 摩尔折射率: 100.0236 cm^3
• 极化性: 38.339096 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.72
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3