1-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 618232
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CCC1NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c19-12-18(13-4-2-1-3-5-13)8-10-22(11-9-18)15(23)7-6-14-16(24)21-17(25)20-14/h1-5,14H,6-11H2,(H2,20,21,24,25)
• InChIKey: JDEJCGYRHSNBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[3-(2,5-dioxo-4-imidazolidinyl)propanoyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 9.335091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22661744
• LogD (pH = 7.4): 0.22172388
• Log P: 0.22668037
• 摩尔折射率: 89.9032 cm^3
• 极化性: 34.48428 Å^3
• 极化表面积: 102.3 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.26
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 4