[(3R,5R)-5-[(dimethylamino)methyl]-1-(9H-fluorene-9-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 488684
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)C2c3c(c4c2cccc4)cccc3)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H28N2O2/c1-24(2)12-16-11-17(15-26)14-25(13-16)23(27)22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22,26H,11-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BAZREQLDJRXOHL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(9H-fluorene-9-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(9H-fluorene-9-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-[(dimethylamino)methyl]-1-(9H-fluoren-9-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.720446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2831246
• LogD (pH = 7.4): 0.0050962367
• Log P: 2.100988
• 摩尔折射率: 109.2007 cm^3
• 极化性: 43.46762 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4