2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopropylacetamide

• ChemBase编号: 603613
• 分子式: C16H19ClFN3O2
• 平均质量: 339.7923632
• 单一同位素质量: 339.11498276
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NC1CC1
• InChI: InChI=1S/C16H19ClFN3O2/c17-12-4-1-10(7-13(12)18)9-21-6-5-19-16(23)14(21)8-15(22)20-11-2-3-11/h1,4,7,11,14H,2-3,5-6,8-9H2,(H,19,23)(H,20,22)
• InChIKey: KPFZXCFPDZRHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopropylacetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopropylacetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 12.693956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0789144
• LogD (pH = 7.4): 1.1921686
• Log P: 1.1938313
• 摩尔折射率: 84.9158 cm^3
• 极化性: 32.87439 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: 0.44
• LOG S: -2.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5