N-[(3R,4R)-3-hydroxy-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 694757
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1c(=O)c(coc1CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H21N3O5/c1-25-17-11-26-12(8-15(17)22)9-21-7-5-13(16(23)10-21)20-18(24)14-4-2-3-6-19-14/h2-4,6,8,11,13,16,23H,5,7,9-10H2,1H3,(H,20,24)/t13-,16-/m1/s1
• InChIKey: COAQFCNIQWEBGE-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.97221696
• LogD (pH = 7.4): -0.33569086
• Log P: -0.31682608
• 摩尔折射率: 95.808 cm^3
• 极化性: 36.09617 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.27
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 5