N-cyclopentyl-4-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 448236
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c20-14-5-3-4-13(12-14)18-19(26)21-10-11-23(18)17(25)9-8-16(24)22-15-6-1-2-7-15/h3-5,12,15,18H,1-2,6-11H2,(H,21,26)(H,22,24)
• InChIKey: MJEACPHLWOLWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.070439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8156849
• LogD (pH = 7.4): 0.8156842
• Log P: 0.81568503
• 摩尔折射率: 93.6935 cm^3
• 极化性: 36.16168 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5