2-acetamido-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 436291
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(NC(=O)CNC(=O)C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CNC(=O)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)11-17-6-8-18(9-7-17)13-23-10-4-5-19(14-23)22-20(25)12-21-16(3)24/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: LDJQIXWEIPASBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-acetamido-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: N~2~-acetyl-N~1~-[1-(4-isobutylbenzyl)-3-piperidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.270716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5829426
• LogD (pH = 7.4): 1.1895412
• Log P: 1.9863645
• 摩尔折射率: 100.8008 cm^3
• 极化性: 39.243618 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -2.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6