2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)acetamide

• ChemBase编号: 735660
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCC1CC1
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-2-1-3-14(19)12(13)10-22-7-6-20-17(24)15(22)8-16(23)21-9-11-4-5-11/h1-3,11,15H,4-10H2,(H,20,24)(H,21,23)
• InChIKey: DKGCPJIHUIXNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(cyclopropylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.780451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4207937
• LogD (pH = 7.4): 1.5076107
• Log P: 1.508844
• 摩尔折射率: 89.6466 cm^3
• 极化性: 34.683445 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6