2-(3-fluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 527390
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C14H18FNO3/c15-12-4-1-3-11(7-12)8-13(18)16-6-2-5-14(19,9-16)10-17/h1,3-4,7,17,19H,2,5-6,8-10H2
• InChIKey: ZKWSDLQIKQFQCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40323472
• LogD (pH = 7.4): 0.40323448
• Log P: 0.40323478
• 摩尔折射率: 68.883 cm^3
• 极化性: 26.497091 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: 0.28
• LOG S: -1.39
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3