2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 652238
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16-15-23(11-10-21(16,25)18-8-12-26-13-9-18)20(24)14-17-4-6-19(7-5-17)22(2)3/h4-7,16,18,25H,8-15H2,1-3H3/t16-,21+/m1/s1
• InChIKey: NGAFGOZGGTUDIW-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[4-(dimethylamino)phenyl]acetyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4080759
• LogD (pH = 7.4): 1.5010618
• Log P: 1.5023862
• 摩尔折射率: 104.7336 cm^3
• 极化性: 40.151043 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4