2-(3-chloro-4-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 683849
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H18ClNO4/c15-11-5-9(1-2-12(11)18)6-14(20)16-4-3-10(8-17)13(19)7-16/h1-2,5,10,13,17-19H,3-4,6-8H2/t10-,13-/m1/s1
• InChIKey: SLSHIFYPPIBRGH-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29560888
• LogD (pH = 7.4): 0.18650101
• Log P: 0.29719645
• 摩尔折射率: 75.5719 cm^3
• 极化性: 29.349174 Å^3
• 极化表面积: 81.0 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: 3
• Log P: -0.13
• LOG S: -0.69
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3