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

• ChemBase编号: 356026
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)c1c(c2cc(ccc2)C)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1ccccc1c1cccc(c1)C
• InChI: InChI=1S/C23H28N2O2/c1-17-8-7-9-19(16-17)21-11-3-4-12-22(21)23(27)25-15-6-5-10-20(25)13-14-24-18(2)26/h3-4,7-9,11-12,16,20H,5-6,10,13-15H2,1-2H3,(H,24,26)
• InChIKey: CUDLACAMRATNNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.939251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4238405
• LogD (pH = 7.4): 3.4238408
• Log P: 3.4238408
• 摩尔折射率: 109.1784 cm^3
• 极化性: 42.957767 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: 2.34
• LOG S: -3.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5