N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 738582
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: C1(=O)N(CCNC(=O)C2CCN(CC2)C(C)C)CCN1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H26N4O2/c1-11(2)17-7-3-12(4-8-17)13(19)15-5-9-18-10-6-16-14(18)20/h11-12H,3-10H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: HAHVGOFONOLWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.078707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.956822
• LogD (pH = 7.4): -2.6403694
• Log P: -0.58245903
• 摩尔折射率: 78.151 cm^3
• 极化性: 30.158588 Å^3
• 极化表面积: 64.68 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: 2
• Log P: -0.51
• LOG S: -2.14
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5