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

• ChemBase编号: 827323
• 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)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2N3O3/c17-12-3-2-11(8-13(12)18)10-21-6-5-20-16(24)14(21)9-15(23)19-4-1-7-22/h2-3,8,14,22H,1,4-7,9-10H2,(H,19,23)(H,20,24)
• InChIKey: PXHDTJIZOGUUQF-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.738862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5385215
• LogD (pH = 7.4): -0.36594197
• Log P: -0.36321822
• 摩尔折射率: 84.2739 cm^3
• 极化性: 32.060654 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