ethyl 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 329300
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(c2ncc(C(=O)OCC)cc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C16H24N2O3/c1-4-13-11-18(9-8-16(13,3)20)14-7-6-12(10-17-14)15(19)21-5-2/h6-7,10,13,20H,4-5,8-9,11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: JWWZDIDKUNADRP-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 6-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2993078
• LogD (pH = 7.4): 2.3403373
• Log P: 2.3408883
• 摩尔折射率: 82.797 cm^3
• 极化性: 31.463863 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.97
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5