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

• ChemBase编号: 463827
• 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)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCC1CC1
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-4-3-12(7-14(13)19)10-22-6-5-20-17(24)15(22)8-16(23)21-9-11-1-2-11/h3-4,7,11,15H,1-2,5-6,8-10H2,(H,20,24)(H,21,23)
• InChIKey: USLRWMDPQCAFEK-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-(cyclopropylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(cyclopropylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.778053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3861259
• LogD (pH = 7.4): 1.507054
• Log P: 1.508844
• 摩尔折射率: 89.6466 cm^3
• 极化性: 34.701714 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: 0.97
• LOG S: -2.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6