N-(3-fluoro-2-methylphenyl)-2-{[4-(pyrrolidin-1-yl)butyl]amino}acetamide

• ChemBase编号: 399608
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: c1(c(NC(=O)CNCCCCN2CCCC2)cccc1F)C
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CNCCCCN1CCCC1
• InChI: InChI=1S/C17H26FN3O/c1-14-15(18)7-6-8-16(14)20-17(22)13-19-9-2-3-10-21-11-4-5-12-21/h6-8,19H,2-5,9-13H2,1H3,(H,20,22)
• InChIKey: PJYVSMZIDZEXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-{[4-(pyrrolidin-1-yl)butyl]amino}acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-{[4-(pyrrolidin-1-yl)butyl]amino}acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[(4-pyrrolidin-1-ylbutyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.1874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7110844
• LogD (pH = 7.4): -1.1666477
• Log P: 2.3772945
• 摩尔折射率: 89.383 cm^3
• 极化性: 33.682457 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.17
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8