1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-[(4-phenylphenyl)amino]propan-1-one

• ChemBase编号: 566711
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCNc2ccc(c3ccccc3)cc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)CCNc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-18-11-13-22(14-19(18)24)20(25)10-12-21-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19,21,23-24H,10-14H2/t18-,19-/m0/s1
• InChIKey: ZJRLRGPQTHWESH-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-[(4-phenylphenyl)amino]propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-3-[(4-phenylphenyl)amino]propan-1-one
• 别名: (3S*,4S*)-1-(N-biphenyl-4-yl-beta-alanyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.646379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0341673
• LogD (pH = 7.4): 1.0758611
• Log P: 1.0764198
• 摩尔折射率: 98.609 cm^3
• 极化性: 38.865303 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5