4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 492645
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-12-6-7-13(10-15(12)18)19-17(23)20-8-9-21(16(22)11-20)14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,19,23)
• InChIKey: SSVDKARAUYILRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-(3-fluoro-4-methylphenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.191919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.282456
• LogD (pH = 7.4): 2.2824552
• Log P: 2.282456
• 摩尔折射率: 86.7931 cm^3
• 极化性: 32.299732 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2