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

• ChemBase编号: 777552
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC1)CC1CN(Cc2cc(C(=O)Nc3ccncc3)ccc2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c28-22-7-3-13-27(22)17-19-5-2-12-26(16-19)15-18-4-1-6-20(14-18)23(29)25-21-8-10-24-11-9-21/h1,4,6,8-11,14,19H,2-3,5,7,12-13,15-17H2,(H,24,25,29)
• InChIKey: DIPDVPBQDQOZON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0657339
• LogD (pH = 7.4): 1.0066935
• Log P: 1.7717159
• 摩尔折射率: 115.3141 cm^3
• 极化性: 43.566532 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6