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

• ChemBase编号: 663780
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(NC(=O)CCNC(=O)C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCNC(=O)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)13-18-6-8-19(9-7-18)14-24-12-4-5-20(15-24)23-21(26)10-11-22-17(3)25/h6-9,16,20H,4-5,10-15H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: ZJIINDKFLZCPCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37245944
• LogD (pH = 7.4): 1.4010515
• Log P: 2.2233772
• 摩尔折射率: 105.5002 cm^3
• 极化性: 41.08638 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7