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

• ChemBase编号: 609385
• 分子式: C17H26ClFN2O
• 平均质量: 328.8525432
• 单一同位素质量: 328.17176936
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H26ClFN2O/c1-20(2)17-7-8-21(12-14(17)4-3-9-22)11-13-5-6-15(19)10-16(13)18/h5-6,10,14,17,22H,3-4,7-9,11-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: OUWDZANYMLHUNM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-chloro-4-fluorobenzyl)-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): -1.5963968
• LogD (pH = 7.4): -0.23789012
• Log P: 2.6199777
• 摩尔折射率: 90.6201 cm^3
• 极化性: 35.0565 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.16
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6