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

• ChemBase编号: 332007
• 分子式: C22H32F2N4O2
• 平均质量: 422.5118864
• 单一同位素质量: 422.24933272
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CCCN1CCCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCN1CCCCC1)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H32F2N4O2/c1-26(10-6-13-27-11-3-2-4-12-27)20(29)15-19-22(30)25-9-14-28(19)16-17-7-5-8-18(23)21(17)24/h5,7-8,19H,2-4,6,9-16H2,1H3,(H,25,30)
• InChIKey: XKSLXFMUGINORL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0060515
• LogD (pH = 7.4): -0.36739036
• Log P: 1.4195706
• 摩尔折射率: 113.0394 cm^3
• 极化性: 43.16808 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -1.05
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8