3-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide

• ChemBase编号: 768939
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)CN1C(=O)CNC1=O)C(=O)N
• InChI: InChI=1S/C18H23N5O4/c1-11-3-2-6-22(9-11)14-5-4-12(17(19)26)7-13(14)21-15(24)10-23-16(25)8-20-18(23)27/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,19,26)(H,20,27)(H,21,24)
• InChIKey: NWTFWQUZUJZBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide
• 别名: 3-{[(2,5-dioxoimidazolidin-1-yl)acetyl]amino}-4-(3-methylpiperidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.52069
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14179572
• LogD (pH = 7.4): -0.14028828
• Log P: -0.14023608
• 摩尔折射率: 100.4253 cm^3
• 极化性: 36.81881 Å^3
• 极化表面积: 124.84 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: 3
• Log P: -0.38
• LOG S: -2.9
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 5