1-(2-{[4-(2,4-dioxoimidazolidin-1-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 458998
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H23N5O4/c19-16(25)13-2-1-8-22(10-13)9-7-20-17(26)12-3-5-14(6-4-12)23-11-15(24)21-18(23)27/h3-6,13H,1-2,7-11H2,(H2,19,25)(H,20,26)(H,21,24,27)
• InChIKey: YUJDCXOFPAFURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2,4-dioxoimidazolidin-1-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-(2,4-dioxoimidazolidin-1-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[4-(2,4-dioxo-1-imidazolidinyl)benzoyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.12358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7146516
• LogD (pH = 7.4): -1.9497547
• Log P: -1.3868122
• 摩尔折射率: 97.7647 cm^3
• 极化性: 37.185295 Å^3
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.8
• LOG S: -1.7
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 6