N-(1H-imidazol-2-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 529022
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H25N5O3/c23-15-3-1-8-21(15)9-2-10-22-12-13(4-5-16(22)24)17(25)20-11-14-18-6-7-19-14/h6-7,13H,1-5,8-12H2,(H,18,19)(H,20,25)
• InChIKey: PJEJLKIVFJTXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.36

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.5248785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5377395
• LogD (pH = 7.4): -1.9293463
• Log P: -1.9043081
• 摩尔折射率: 91.5058 cm^3
• 极化性: 35.162876 Å^3
• 极化表面积: 98.4 Å^2