N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 479396
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCOC)CC1CNCC1
• Canonical SMILES: COCCCN(C(=O)CC1CNCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-22-10-2-9-20(13-14-3-5-16(18)6-4-14)17(21)11-15-7-8-19-12-15/h3-6,15,19H,2,7-13H2,1H3
• InChIKey: POXVMEFSQUOJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(pyrrolidin-3-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.017919
• LogD (pH = 7.4): -1.9255016
• Log P: 1.2227875
• 摩尔折射率: 85.3259 cm^3
• 极化性: 32.942383 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.35
• LOG S: -2.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8