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

• ChemBase编号: 827450
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)C)CC1)CCc1ccc(F)cc1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-14(24)22-10-7-17(8-11-22)21-18-12-19(25)23(13-18)9-6-15-2-4-16(20)5-3-15/h2-5,17-18,21H,6-13H2,1H3
• InChIKey: LXURAZLCQDZNLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.675318
• LogD (pH = 7.4): -1.4241725
• Log P: 0.46030593
• 摩尔折射率: 94.1005 cm^3
• 极化性: 36.42894 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: 0.79
• LOG S: -1.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5