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

• ChemBase编号: 596965
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c23-18-7-5-15(6-8-18)14-25-21(27)13-20-22(28)24-9-10-26(20)19-11-16-3-1-2-4-17(16)12-19/h1-8,19-20H,9-14H2,(H,24,28)(H,25,27)
• InChIKey: VDJBPGAZRVMGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.810117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5372692
• LogD (pH = 7.4): 2.025412
• Log P: 2.237012
• 摩尔折射率: 105.2472 cm^3
• 极化性: 40.325768 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: 3.13
• LOG S: -2.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5