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

• ChemBase编号: 716768
• 分子式: C12H16Cl2N2O2
• 平均质量: 291.17364
• 单一同位素质量: 290.05888312
• SMILES: c1(CN2C[C@@H]([C@H](CC2)CO)O)c(Cl)cncc1Cl
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C12H16Cl2N2O2/c13-10-3-15-4-11(14)9(10)5-16-2-1-8(7-17)12(18)6-16/h3-4,8,12,17-18H,1-2,5-7H2/t8-,12+/m1/s1
• InChIKey: PRZSPUXYIZPJMF-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.45121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23238552
• LogD (pH = 7.4): 0.6154673
• Log P: 0.650373
• 摩尔折射率: 71.8584 cm^3
• 极化性: 28.209887 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -0.96
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3