1-{3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 678209
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(=O)n(cc[nH]1)CCCN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)CCCn1cc[nH]c1=O
• InChI: InChI=1S/C15H24N4O2/c20-14-3-1-9-19(14)13-4-10-17(11-5-13)7-2-8-18-12-6-16-15(18)21/h6,12-13H,1-5,7-11H2,(H,16,21)
• InChIKey: HQIRHFYQMBQKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 1-{3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl}-3H-imidazol-2-one
• 别名: 1-{3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 11.222319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0105028
• LogD (pH = 7.4): -1.251789
• Log P: -0.58489144
• 摩尔折射率: 80.7434 cm^3
• 极化性: 31.02861 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.57
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 5