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

• ChemBase编号: 556255
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C17H24ClFN2O2/c1-20(2)16-7-8-21(11-12(16)4-3-9-22)17(23)14-6-5-13(18)10-15(14)19/h5-6,10,12,16,22H,3-4,7-9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: ZLVNKOMZCPPUKP-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4769303
• LogD (pH = 7.4): -0.51478887
• Log P: 1.9765732
• 摩尔折射率: 90.9492 cm^3
• 极化性: 34.576534 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5