(3R,4S)-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 588232
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)CC
• InChI: InChI=1S/C23H32N2O3/c1-5-24(6-2)16-19-14-20(21(28-19)18-10-8-7-9-11-18)22(26)25-13-12-23(4,27)17(3)15-25/h7-11,14,17,27H,5-6,12-13,15-16H2,1-4H3/t17-,23+/m1/s1
• InChIKey: OFVCIWWBYNMLAF-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{5-[(diethylamino)methyl]-2-phenyl-3-furoyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31281555
• LogD (pH = 7.4): 1.4211972
• Log P: 2.6316838
• 摩尔折射率: 113.1532 cm^3
• 极化性: 44.508656 Å^3
• 极化表面积: 56.92 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: 3.25
• LOG S: -4.78
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6