N-cyclopropyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 850194
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C16H20FN3O2/c17-12-3-1-2-11(8-12)10-20-7-6-18-16(22)14(20)9-15(21)19-13-4-5-13/h1-3,8,13-14H,4-7,9-10H2,(H,18,22)(H,19,21)
• InChIKey: NHTOVABXNREFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopropyl-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.434642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12125663
• LogD (pH = 7.4): 0.57928455
• Log P: 0.58978665
• 摩尔折射率: 80.111 cm^3
• 极化性: 30.925552 Å^3
• 极化表面积: 61.44 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: -0.27
• LOG S: -2.51
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5