2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 407038
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H30N4O3/c27-20(14-19-22(29)23-11-13-25(19)17-4-1-2-5-17)24-15-16-7-9-18(10-8-16)26-12-3-6-21(26)28/h7-10,17,19H,1-6,11-15H2,(H,23,29)(H,24,27)
• InChIKey: AKVHTMOXIFQTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.171736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3887571
• LogD (pH = 7.4): 0.27343947
• Log P: 0.66500145
• 摩尔折射率: 109.9708 cm^3
• 极化性: 42.754166 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.43
• LOG S: -2.29
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6