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

• ChemBase编号: 383813
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2cc(ccc2)C)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-3-2-4-15(11-14)12-19(24)21-10-7-17(18(23)13-21)20-8-5-16(22)6-9-20/h2-4,11,16-18,22-23H,5-10,12-13H2,1H3/t17-,18-/m1/s1
• InChIKey: AHIVVJUPIKXKCT-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: (3'R*,4'R*)-1'-[(3-methylphenyl)acetyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.16122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5695515
• LogD (pH = 7.4): -0.8500111
• Log P: 0.41939604
• 摩尔折射率: 94.2949 cm^3
• 极化性: 36.706448 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.26
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3