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

• ChemBase编号: 528149
• 分子式: C16H21ClFN3O3
• 平均质量: 357.8076432
• 单一同位素质量: 357.12554745
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H21ClFN3O3/c1-20(6-7-22)15(23)9-14-16(24)19-4-5-21(14)10-11-2-3-12(18)8-13(11)17/h2-3,8,14,22H,4-7,9-10H2,1H3,(H,19,24)
• InChIKey: NZSWLUMGBAJOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7506895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11379627
• LogD (pH = 7.4): 0.25961465
• Log P: 0.26184085
• 摩尔折射率: 88.8936 cm^3
• 极化性: 34.23942 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -0.07
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6