N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 819935
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C24H31N3O3/c1-18(2)16-27-14-13-25-24(29)22(27)15-23(28)26(3)17-19-9-11-21(12-10-19)30-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,25,29)
• InChIKey: JXHZRLPPBUQHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-(4-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.243345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.008168
• LogD (pH = 7.4): 2.6238165
• Log P: 2.9497867
• 摩尔折射率: 117.5651 cm^3
• 极化性: 45.96612 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: 4.9
• LOG S: -1.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7