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

• ChemBase编号: 476566
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(=O)n(cc[nH]1)CCN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)CCn1cc[nH]c1=O
• InChI: InChI=1S/C14H22N4O2/c19-13-4-2-7-18(13)12-3-1-6-16(11-12)9-10-17-8-5-15-14(17)20/h5,8,12H,1-4,6-7,9-11H2,(H,15,20)
• InChIKey: IGFXKTBEDHWBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.859517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.354796
• LogD (pH = 7.4): -0.6538692
• Log P: -0.18744823
• 摩尔折射率: 75.6572 cm^3
• 极化性: 29.193321 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.32
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 4