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

• ChemBase编号: 435989
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)CC1CC1
• InChI: InChI=1S/C20H27F2N3O2/c1-2-9-25(12-14-6-7-14)18(26)11-17-20(27)23-8-10-24(17)13-15-4-3-5-16(21)19(15)22/h3-5,14,17H,2,6-13H2,1H3,(H,23,27)
• InChIKey: HNLUIGPPFZSYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.01
• 极化表面积: 52.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.006706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.017721
• LogD (pH = 7.4): 2.1485512
• Log P: 2.1505077
• 摩尔折射率: 99.2275 cm^3
• 极化性: 37.97711 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8