5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 598282
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H24N2O4/c1-12-11-19(16(21)13-2-3-15(20)18-10-13)7-6-17(12,22)14-4-8-23-9-5-14/h2-3,10,12,14,22H,4-9,11H2,1H3,(H,18,20)/t12-,17+/m1/s1
• InChIKey: IEOMQYMFDLEWAA-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7647406
• LogD (pH = 7.4): -0.76498604
• Log P: -0.764736
• 摩尔折射率: 86.9839 cm^3
• 极化性: 33.140987 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.01
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2