4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide

• ChemBase编号: 355653
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCC(=O)N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H24N4O4/c1-13-7-10-22(11-8-13)17(25)6-9-20-18(26)14-2-4-15(5-3-14)23-12-16(24)21-19(23)27/h2-5,13H,6-12H2,1H3,(H,20,26)(H,21,24,27)
• InChIKey: ZJLYQIFCMRPJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0015960856
• LogD (pH = 7.4): -0.010674694
• Log P: -0.001478803
• 摩尔折射率: 98.7857 cm^3
• 极化性: 37.485794 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5