N-[(4-ethylphenyl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 337539
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C24H30FN3O3/c1-4-17-5-7-18(8-6-17)15-27(2)23(29)14-22-24(30)26-11-12-28(22)16-19-9-10-20(31-3)13-21(19)25/h5-10,13,22H,4,11-12,14-16H2,1-3H3,(H,26,30)
• InChIKey: YHBNTMHKNZTMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(4-ethylbenzyl)-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.344469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6065564
• LogD (pH = 7.4): 2.8680851
• Log P: 2.8726902
• 摩尔折射率: 118.5145 cm^3
• 极化性: 45.4909 Å^3
• 极化表面积: 61.88 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: 4.24
• LOG S: -1.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6