4-cyclopentyl-N-[3-(4-fluorophenyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 677094
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H24FN3O2/c23-18-10-8-16(9-11-18)17-4-3-5-19(14-17)24-22(28)25-12-13-26(21(27)15-25)20-6-1-2-7-20/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2,(H,24,28)
• InChIKey: KAUYIWCBEYDJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[3-(4-fluorophenyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[3-(4-fluorophenyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-(4'-fluorobiphenyl-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.216855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4162598
• LogD (pH = 7.4): 3.4162593
• Log P: 3.4162598
• 摩尔折射率: 106.8881 cm^3
• 极化性: 41.41585 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3