3-(3,5-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 534864
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H32N2O3/c1-15-11-16(2)13-17(12-15)3-4-21(26)23-10-7-19(20(25)14-23)22-8-5-18(24)6-9-22/h11-13,18-20,24-25H,3-10,14H2,1-2H3/t19-,20-/m1/s1
• InChIKey: MVACVKVSRKUSIB-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: (3'R*,4'R*)-1'-[3-(3,5-dimethylphenyl)propanoyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.161234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6115614
• LogD (pH = 7.4): 0.10797883
• Log P: 1.3773861
• 摩尔折射率: 103.9371 cm^3
• 极化性: 40.31218 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -3.06
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4