1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 683926
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)NCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCN1CCNC1=O
• InChI: InChI=1S/C18H23FN4O3/c19-15-4-2-1-3-13(15)11-23-12-14(5-6-16(23)24)17(25)20-7-9-22-10-8-21-18(22)26/h1-4,14H,5-12H2,(H,20,25)(H,21,26)
• InChIKey: CPFMAELRQACSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.880685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28465974
• LogD (pH = 7.4): -0.28465977
• Log P: -0.28465965
• 摩尔折射率: 93.2841 cm^3
• 极化性: 35.49281 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6