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

• ChemBase编号: 403629
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)c2ccc(cc2)C2CNCCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C24H29N3O2/c28-23-8-4-14-27(23)17-22-6-2-1-5-21(22)16-26-24(29)19-11-9-18(10-12-19)20-7-3-13-25-15-20/h1-2,5-6,9-12,20,25H,3-4,7-8,13-17H2,(H,26,29)
• InChIKey: KDIGWUHBMJRBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-4-(piperidin-3-yl)benzamide
• 别名: N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.093071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8680262
• LogD (pH = 7.4): -0.15656146
• Log P: 2.350348
• 摩尔折射率: 115.6989 cm^3
• 极化性: 44.20476 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6