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

• ChemBase编号: 785502
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23F2N3O2/c23-18-6-5-14(9-19(18)24)13-27-8-7-25-22(29)20(27)12-21(28)26-17-10-15-3-1-2-4-16(15)11-17/h1-6,9,17,20H,7-8,10-13H2,(H,25,29)(H,26,28)
• InChIKey: IGQIITUMXPCPBZ-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-(2,3-dihydro-1H-inden-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.837879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2181075
• LogD (pH = 7.4): 2.377247
• Log P: 2.379714
• 摩尔折射率: 105.4636 cm^3
• 极化性: 40.175205 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: 3.1
• LOG S: -3.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5