N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 495436
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)CN1CCCCC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-24-12-4-11-20(13-15-6-8-16(19)9-7-15)18(23)14-21-10-3-2-5-17(21)22/h6-9H,2-5,10-14H2,1H3
• InChIKey: JXUPELOXXZBQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.431181
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0871875
• LogD (pH = 7.4): 1.0871875
• Log P: 1.0871875
• 摩尔折射率: 90.1937 cm^3
• 极化性: 34.502907 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8