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

• ChemBase编号: 582118
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(c2ncc(C(=O)OCC)cc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H26N2O3/c1-3-26-20(24)17-9-10-19(22-14-17)23-12-11-21(2,25)18(15-23)13-16-7-5-4-6-8-16/h4-10,14,18,25H,3,11-13,15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: XDZQFQYORLOWOJ-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4331222
• LogD (pH = 7.4): 3.4741414
• Log P: 3.474692
• 摩尔折射率: 102.892 cm^3
• 极化性: 39.129936 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.29
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6