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

• ChemBase编号: 624337
• 分子式: C14H17ClFNO3
• 平均质量: 301.7410832
• 单一同位素质量: 301.08809931
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H17ClFNO3/c15-12-6-11(16)2-1-9(12)5-14(20)17-4-3-10(8-18)13(19)7-17/h1-2,6,10,13,18-19H,3-5,7-8H2/t10-,13+/m1/s1
• InChIKey: MYGNTINNFDTONL-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7434637
• LogD (pH = 7.4): 0.74346364
• Log P: 0.7434637
• 摩尔折射率: 73.8074 cm^3
• 极化性: 28.439428 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -1.62
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3