2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 399729
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1CCCC(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)20-18(22)19(23)21-12-6-8-16(13-21)10-11-17-9-5-4-7-15(17)3/h4-5,7,9,14,16H,6,8,10-13H2,1-3H3,(H,20,22)
• InChIKey: IODVJHJKQBSDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoacetamide
• 别名: N-isopropyl-2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.268539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.318476
• LogD (pH = 7.4): 3.3184755
• Log P: 3.318476
• 摩尔折射率: 92.8923 cm^3
• 极化性: 35.801903 Å^3
• 极化表面积: 49.41 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: 3.25
• LOG S: -4.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5