(3S,4R)-3-ethyl-4-methyl-1-(2,5,7-trimethylquinoline-4-carbonyl)piperidin-4-ol

• ChemBase编号: 757995
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)CC)c1c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C21H28N2O2/c1-6-16-12-23(8-7-21(16,5)25)20(24)17-11-15(4)22-18-10-13(2)9-14(3)19(17)18/h9-11,16,25H,6-8,12H2,1-5H3/t16-,21+/m0/s1
• InChIKey: HRFWBOPISQNZLF-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(2,5,7-trimethylquinoline-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(2,5,7-trimethylquinoline-4-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(2,5,7-trimethylquinolin-4-yl)carbonyl]piperidin-4-ol

理论计算性质

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.27
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 100.9049 cm^3
• 极化性: 39.706924 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
• Acid pKa: 14.708084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0823867
• LogD (pH = 7.4): 3.10928
• Log P: 3.1096344