(3R,4R)-N-(9H-fluoren-2-yl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 551874
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-15-25(11-9-23(16,27)10-12-28-2)22(26)24-19-7-8-21-18(14-19)13-17-5-3-4-6-20(17)21/h3-8,14,16,27H,9-13,15H2,1-2H3,(H,24,26)/t16-,23-/m1/s1
• InChIKey: HAGOTTJVRSKGML-WAIKUNEKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(9H-fluoren-2-yl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-(9H-fluoren-2-yl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-9H-fluoren-2-yl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.321395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8246725
• LogD (pH = 7.4): 2.824672
• Log P: 2.8246725
• 摩尔折射率: 112.1457 cm^3
• 极化性: 43.64238 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4