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

• ChemBase编号: 568510
• 分子式: C18H28ClFN2O
• 平均质量: 342.8791232
• 单一同位素质量: 342.18741943
• SMILES: c1(c(c(ccc1F)C)Cl)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(c1Cl)C
• InChI: InChI=1S/C18H28ClFN2O/c1-13-6-7-16(20)15(18(13)19)12-22-9-8-17(21(2)3)14(11-22)5-4-10-23/h6-7,14,17,23H,4-5,8-12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: HJHMUGSKBBPNKL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-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): -1.056268
• LogD (pH = 7.4): 0.2773871
• Log P: 3.133399
• 摩尔折射率: 95.6613 cm^3
• 极化性: 36.818268 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: 2.3
• LOG S: -2.66
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6