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

• ChemBase编号: 836061
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCCn1cncc1
• InChI: InChI=1S/C19H23F2N5O2/c20-15-3-2-14(10-16(15)21)12-26-9-6-24-19(28)17(26)11-18(27)23-4-1-7-25-8-5-22-13-25/h2-3,5,8,10,13,17H,1,4,6-7,9,11-12H2,(H,23,27)(H,24,28)
• InChIKey: XPXSPLIDBCKZNA-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-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(imidazol-1-yl)propyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.733776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47433195
• LogD (pH = 7.4): 0.16242059
• Log P: 0.23381071
• 摩尔折射率: 99.9221 cm^3
• 极化性: 37.80099 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.07
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8