N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 522192
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O3/c1-21(2)12-17(25)11-19(27-21)20(26)23(3)16-8-6-10-24(14-16)13-15-7-4-5-9-18(15)22/h4-5,7,9,11,16H,6,8,10,12-14H2,1-3H3
• InChIKey: KIVIWCWCLQUJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,6,6-trimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.3735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3165945
• LogD (pH = 7.4): 2.4365056
• Log P: 2.510168
• 摩尔折射率: 103.7489 cm^3
• 极化性: 39.42079 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.69
• LOG S: -2.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4