3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 668363
• 分子式: C17H25ClF2N2O
• 平均质量: 346.8430064
• 单一同位素质量: 346.16234755
• SMILES: c1(c(c(ccc1F)Cl)F)CN1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C17H25ClF2N2O/c1-21(2)16-7-8-22(10-12(16)4-3-9-23)11-13-15(19)6-5-14(18)17(13)20/h5-6,12,16,23H,3-4,7-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: DBYPTTMURKMRJY-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-2,6-difluorobenzyl)-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): -0.9379718
• LogD (pH = 7.4): -0.0731685
• Log P: 2.7626796
• 摩尔折射率: 90.8365 cm^3
• 极化性: 34.78256 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: 2.43
• LOG S: -2.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6