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

• ChemBase编号: 632474
• 分子式: C21H27F2N5O2
• 平均质量: 419.4681864
• 单一同位素质量: 419.21328157
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H27F2N5O2/c1-14(2)28(13-19-24-6-8-26(19)3)20(29)11-18-21(30)25-7-9-27(18)12-15-4-5-16(22)17(23)10-15/h4-6,8,10,14,18H,7,9,11-13H2,1-3H3,(H,25,30)
• InChIKey: LKFYAZMQIJFVKC-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-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.902326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44103834
• LogD (pH = 7.4): 1.1464128
• Log P: 1.1668288
• 摩尔折射率: 108.9714 cm^3
• 极化性: 41.376446 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.15
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6