6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 412873
• 分子式: C21H26FNO4
• 平均质量: 375.4338432
• 单一同位素质量: 375.18458654
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO4/c1-20(2)12-16(25)10-18(27-20)19(26)23-9-5-8-21(13-23,14-24)11-15-6-3-4-7-17(15)22/h3-4,6-7,10,24H,5,8-9,11-14H2,1-2H3
• InChIKey: PSSUTSDPLUKUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.059257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.192425
• LogD (pH = 7.4): 2.1924272
• Log P: 2.1924272
• 摩尔折射率: 101.3884 cm^3
• 极化性: 38.54168 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4