4-[(1-acetylpiperidin-4-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 862514
• 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)NC1CCN(C(=O)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24FN3O2/c1-13(23)21-7-5-16(6-8-21)20-17-10-18(24)22(12-17)11-14-3-2-4-15(19)9-14/h2-4,9,16-17,20H,5-8,10-12H2,1H3
• InChIKey: MPESKASMSMEFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-[(1-acetyl-4-piperidinyl)amino]-1-(3-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.963857
• LogD (pH = 7.4): -1.7123029
• Log P: 0.17164473
• 摩尔折射率: 89.3455 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4