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

• ChemBase编号: 856910
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1cccc(c1)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O3/c1-12-3-2-4-14(11-12)22-9-7-13(8-10-22)19-16(23)6-5-15-17(24)21-18(25)20-15/h2-4,11,13,15H,5-10H2,1H3,(H,19,23)(H2,20,21,24,25)
• InChIKey: XHALUKFVTYDUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638155
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32782182
• LogD (pH = 7.4): 0.6059397
• Log P: 0.61347425
• 摩尔折射率: 94.0401 cm^3
• 极化性: 35.694405 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.09
• LOG S: -3.1
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5