N1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 758644
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(=O)N(c2cc(NC(=O)N3CC(C(=O)N)CCC3)ccc2)CCN1C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-20-8-9-22(17(20)25)14-6-2-5-13(10-14)19-16(24)21-7-3-4-12(11-21)15(18)23/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: QRKVFSOVEMFJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• 别名: N~1~-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.118184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20910367
• LogD (pH = 7.4): -0.20910442
• Log P: -0.20910364
• 摩尔折射率: 93.9212 cm^3
• 极化性: 35.057144 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.73
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3