1-cyclopentyl-N-[1-(4-fluorophenyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 605730
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(c3ccc(cc3)F)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O2/c22-16-5-7-18(8-6-16)24-11-9-17(10-12-24)23-21(27)15-13-20(26)25(14-15)19-3-1-2-4-19/h5-8,15,17,19H,1-4,9-14H2,(H,23,27)
• InChIKey: SQXVUTMIYSQSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[1-(4-fluorophenyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[1-(4-fluorophenyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[1-(4-fluorophenyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7890308
• LogD (pH = 7.4): 1.8538895
• Log P: 1.8547823
• 摩尔折射率: 102.5386 cm^3
• 极化性: 39.005104 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: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4