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

• ChemBase编号: 485585
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C23H35N3O2/c1-18(2)15-19-7-9-20(10-8-19)16-25-12-3-5-21(17-25)24-22(27)11-14-26-13-4-6-23(26)28/h7-10,18,21H,3-6,11-17H2,1-2H3,(H,24,27)
• InChIKey: KVMSHSGVGUKGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.722627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07821958
• LogD (pH = 7.4): 1.8517306
• Log P: 2.6740563
• 摩尔折射率: 113.2922 cm^3
• 极化性: 44.041393 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.99
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7