(3R,4S)-1-(2-ethylpyridine-4-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 734956
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H22N2O2/c1-4-13-9-12(5-7-16-13)14(18)17-8-6-15(3,19)11(2)10-17/h5,7,9,11,19H,4,6,8,10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: UJPFRPIGYKTVMN-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-ethylpyridine-4-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(2-ethylpyridine-4-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2-ethylisonicotinoyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95332474
• LogD (pH = 7.4): 0.9633028
• Log P: 0.96343166
• 摩尔折射率: 74.7702 cm^3
• 极化性: 28.652174 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.75
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2