N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 838152
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H20N6O3/c18-10-11-2-1-7-19-15(11)23-8-5-12(6-9-23)20-14(24)4-3-13-16(25)22-17(26)21-13/h1-2,7,12-13H,3-6,8-9H2,(H,20,24)(H2,21,22,25,26)
• InChIKey: SOQJAQWYQYZEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.66802543
• LogD (pH = 7.4): -0.6695557
• Log P: -0.66706586
• 摩尔折射率: 92.8771 cm^3
• 极化性: 34.931763 Å^3
• 极化表面积: 127.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.637405
• 质子受体: 6
• 质子供体: 3

Provided by Chembridge

• Log P: -1.31
• LOG S: -2.25
• 极化表面积: 127.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3