N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 718485
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)C)CCC1)C)F)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C17H25FN2O/c1-12-6-7-16(13(2)17(12)18)11-20-8-4-5-15(10-20)9-19-14(3)21/h6-7,15H,4-5,8-11H2,1-3H3,(H,19,21)
• InChIKey: AZPPVBGUMYQEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.314368
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2744632
• LogD (pH = 7.4): 1.4734298
• Log P: 2.6163692
• 摩尔折射率: 84.4443 cm^3
• 极化性: 32.08748 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4