1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 424444
• 分子式: C22H22FNO2
• 平均质量: 351.4139832
• 单一同位素质量: 351.16345717
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C#Cc1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FNO2/c23-20-10-5-4-9-19(20)15-22(17-25)13-6-14-24(16-22)21(26)12-11-18-7-2-1-3-8-18/h1-5,7-10,25H,6,13-17H2
• InChIKey: XLQDYQMEQQFETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: [3-(2-fluorobenzyl)-1-(3-phenyl-2-propynoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8262565
• LogD (pH = 7.4): 3.8262565
• Log P: 3.8262565
• 摩尔折射率: 97.7627 cm^3
• 极化性: 37.977783 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.96
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5