2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 560178
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H21F2N3O2/c1-10(2)20-15(22)8-14-16(23)19-5-6-21(14)9-11-3-4-12(17)13(18)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: MBXQWBGCQGRQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropylacetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 12.792872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8786993
• LogD (pH = 7.4): 1.0378382
• Log P: 1.040307
• 摩尔折射率: 82.2836 cm^3
• 极化性: 31.379856 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: 0.21
• LOG S: -3.06
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5