1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethan-1-one

• ChemBase编号: 596337
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H23NO3/c22-14-18-10-11-21(13-19(18)23)20(24)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,22-23H,10-14H2/t18-,19-/m1/s1
• InChIKey: TWAJMZGQJUMWKU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
• 别名: (3S*,4R*)-1-(4-biphenylylacetyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6439424
• LogD (pH = 7.4): 1.6439424
• Log P: 1.6439425
• 摩尔折射率: 93.9224 cm^3
• 极化性: 37.73705 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.12
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4