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

• ChemBase编号: 523740
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCN1CCC(CC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O/c1-2-22-10-8-17(9-11-22)21-18-13-19(24)23(14-18)12-7-15-3-5-16(20)6-4-15/h3-6,17-18,21H,2,7-14H2,1H3
• InChIKey: LKPGZTVCQDENPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(1-ethyl-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): -3.539895
• LogD (pH = 7.4): -0.991134
• Log P: 1.5902196
• 摩尔折射率: 94.5779 cm^3
• 极化性: 36.721535 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.6
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5