ethyl 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 729129
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H26N4O4/c1-3-26-18(25)15-13-27-19(21-15)23-11-8-16(17(24)12-23)22(2)10-7-14-6-4-5-9-20-14/h4-6,9,13,16-17,24H,3,7-8,10-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MQKGEYLUIYXQIH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.204307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5232878
• LogD (pH = 7.4): 0.13212004
• Log P: 1.4153631
• 摩尔折射率: 100.2523 cm^3
• 极化性: 38.535103 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: 0.34
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8