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

• ChemBase编号: 638932
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1c(c(F)ccc1)F
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C16H21F2N3O3/c17-12-4-1-3-11(15(12)18)10-21-7-6-20-16(24)13(21)9-14(23)19-5-2-8-22/h1,3-4,13,22H,2,5-10H2,(H,19,23)(H,20,24)
• InChIKey: ZFTCULCWSHLYLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.739174
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4866224
• LogD (pH = 7.4): -0.3650206
• Log P: -0.36321822
• 摩尔折射率: 84.2739 cm^3
• 极化性: 32.060516 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.2
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7