3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]propanamide

• ChemBase编号: 506564
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c24-17(7-6-16-18(25)22-19(26)21-16)20-10-13-23-11-8-15(9-12-23)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,20,24)(H2,21,22,25,26)
• InChIKey: KDGXKGXELPJIDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.658321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2670658
• LogD (pH = 7.4): -0.4992237
• Log P: 0.3006237
• 摩尔折射率: 97.854 cm^3
• 极化性: 37.905575 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7