3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 775717
• 分子式: C16H25Cl2N3O
• 平均质量: 346.2952
• 单一同位素质量: 345.1374678
• SMILES: c1(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)c(Cl)cncc1Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H25Cl2N3O/c1-20(2)16-5-6-21(10-12(16)4-3-7-22)11-13-14(17)8-19-9-15(13)18/h8-9,12,16,22H,3-7,10-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: WKLUTWPYESVDLR-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.962182
• LogD (pH = 7.4): -0.97548324
• Log P: 1.8636479
• 摩尔折射率: 93.0516 cm^3
• 极化性: 36.415314 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.29
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6