1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 602368
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)COc2ccc(cc2)C)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O4/c1-14-2-4-16(5-3-14)25-13-19(24)21-11-8-17(18(23)12-21)20-9-6-15(22)7-10-20/h2-5,15,17-18,22-23H,6-13H2,1H3/t17-,18-/m1/s1
• InChIKey: UVBXVLGDAQOPHD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (3'R*,4'R*)-1'-[(4-methylphenoxy)acetyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.159402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.886987
• LogD (pH = 7.4): -1.1674466
• Log P: 0.1019598
• 摩尔折射率: 95.5351 cm^3
• 极化性: 37.397057 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.69
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4