N-[2-(1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 390005
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C24H29FN2O2/c1-17-10-11-19(16-23(17)25)15-20-7-3-4-9-22(20)24(29)27-14-6-5-8-21(27)12-13-26-18(2)28/h3-4,7,9-11,16,21H,5-6,8,12-15H2,1-2H3,(H,26,28)
• InChIKey: DREKWFJIUHDXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-(2-{1-[2-(3-fluoro-4-methylbenzyl)benzoyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.703234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0111113
• LogD (pH = 7.4): 4.0111113
• Log P: 4.0111113
• 摩尔折射率: 113.9958 cm^3
• 极化性: 42.98897 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6