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

• ChemBase编号: 364170
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)17-6-3-16(4-7-17)5-8-21(27)24-14-11-19(20(26)15-24)23-12-9-18(25)10-13-23/h3-4,6-7,18-20,25-26H,5,8-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: UROOLJFXBIORNS-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6322105
• LogD (pH = 7.4): -0.8122631
• Log P: 0.4585872
• 摩尔折射率: 108.2833 cm^3
• 极化性: 41.607635 Å^3
• 极化表面积: 67.25 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.79
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4