2-(1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 323755
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(c(c(cc1C)C)CO)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C18H27N3O3/c1-11-7-12(2)15(10-22)13(3)14(11)9-21-6-5-20-18(24)16(21)8-17(23)19-4/h7,16,22H,5-6,8-10H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: KEUQQQWJLYZZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-{1-[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.274038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6516188
• LogD (pH = 7.4): 0.6370054
• Log P: 0.7544346
• 摩尔折射率: 94.6229 cm^3
• 极化性: 36.02922 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5