3-[(3R,4S)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 738504
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)c(c(c(cc1)OC)F)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C18H26F2N2O3/c1-21(2)14-8-9-22(11-12(14)5-4-10-23)18(24)13-6-7-15(25-3)17(20)16(13)19/h6-7,12,14,23H,4-5,8-11H2,1-3H3/t12-,14+/m1/s1
• InChIKey: AQZMLLFVRYZKQA-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0959442
• LogD (pH = 7.4): -1.1338029
• Log P: 1.3575592
• 摩尔折射率: 92.824 cm^3
• 极化性: 34.932976 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6