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

• ChemBase编号: 465046
• 分子式: C17H26Cl2N2O
• 平均质量: 345.30714
• 单一同位素质量: 344.14221882
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H26Cl2N2O/c1-20(2)16-8-9-21(11-13(16)6-4-10-22)12-14-5-3-7-15(18)17(14)19/h3,5,7,13,16,22H,4,6,8-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: CLRMSTQURDMHBQ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-dichlorobenzyl)-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): -1.0500324
• LogD (pH = 7.4): 0.22900327
• Log P: 3.0813203
• 摩尔折射率: 95.2085 cm^3
• 极化性: 37.28911 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: 2.7
• LOG S: -3.02
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6