(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 635622
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-3-25-17-16(5-4-9-20-17)18(22)21-10-8-19(23,14(2)13-21)15-6-11-24-12-7-15/h4-5,9,14-15,23H,3,6-8,10-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: HUUBLTINPFXFFK-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-ethoxypyridin-3-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99003947
• LogD (pH = 7.4): 0.99009794
• Log P: 0.9900987
• 摩尔折射率: 95.622 cm^3
• 极化性: 36.767403 Å^3
• 极化表面积: 71.89 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: 1.25
• LOG S: -2.81
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4