1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(4-phenylphenyl)propan-1-one

• ChemBase编号: 745277
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)CCc2ccc(c3ccccc3)cc2)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)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-25(2)15-20-14-21(18-27)17-26(16-20)24(28)13-10-19-8-11-23(12-9-19)22-6-4-3-5-7-22/h3-9,11-12,20-21,27H,10,13-18H2,1-2H3/t20-,21+/m1/s1
• InChIKey: PPSXHKKFUSSLQM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(4-phenylphenyl)propan-1-one
• 别名: {(3S*,5R*)-1-(3-biphenyl-4-ylpropanoyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54210067
• LogD (pH = 7.4): 0.74612033
• Log P: 2.8420122
• 摩尔折射率: 115.1902 cm^3
• 极化性: 46.0595 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7