[(3R,5R)-5-[(dimethylamino)methyl]-1-{2-[(4-methylphenyl)methyl]benzoyl}piperidin-3-yl]methanol

• ChemBase编号: 456986
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)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)c1ccccc1Cc1ccc(cc1)C
• InChI: InChI=1S/C24H32N2O2/c1-18-8-10-19(11-9-18)13-22-6-4-5-7-23(22)24(28)26-15-20(14-25(2)3)12-21(16-26)17-27/h4-11,20-21,27H,12-17H2,1-3H3/t20-,21-/m1/s1
• InChIKey: TURJBSWRKLKEOB-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-{2-[(4-methylphenyl)methyl]benzoyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-{2-[(4-methylphenyl)methyl]benzoyl}piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[2-(4-methylbenzyl)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0088427
• LogD (pH = 7.4): 1.2793838
• Log P: 3.3752682
• 摩尔折射率: 116.18 cm^3
• 极化性: 44.28883 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6