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

• ChemBase编号: 411273
• 分子式: C16H21ClFN3O4
• 平均质量: 373.8070432
• 单一同位素质量: 373.12046207
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1c(Cl)cccc1F
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CO
• InChI: InChI=1S/C16H21ClFN3O4/c17-12-2-1-3-13(18)11(12)7-21-5-4-19-16(25)14(21)6-15(24)20-10(8-22)9-23/h1-3,10,14,22-23H,4-9H2,(H,19,25)(H,20,24)
• InChIKey: YLVVXHPKRBTZKL-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-(1,3-dihydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,3-dihydroxypropan-2-yl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.041579
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.67436534
• LogD (pH = 7.4): -0.5933218
• Log P: -0.5921702
• 摩尔折射率: 89.9594 cm^3
• 极化性: 34.92039 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.19
• LOG S: -2.22
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7