N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 765064
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N1(C(=O)CC(C1)NC(=O)CN1CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CN1CCCCC1
• InChI: InChI=1S/C18H24FN3O2/c19-15-6-4-5-14(9-15)11-22-12-16(10-18(22)24)20-17(23)13-21-7-2-1-3-8-21/h4-6,9,16H,1-3,7-8,10-13H2,(H,20,23)
• InChIKey: TVSZOBUQHXSHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(piperidin-1-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.704137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1093363
• LogD (pH = 7.4): 0.58808225
• Log P: 1.0460751
• 摩尔折射率: 89.8634 cm^3
• 极化性: 34.591915 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5