N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 673928
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CC)Cc1ccc(cc1)C
• Canonical SMILES: CCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)(CO)CO
• InChI: InChI=1S/C19H29N3O4/c1-3-19(12-23,13-24)21-17(25)10-16-18(26)20-8-9-22(16)11-15-6-4-14(2)5-7-15/h4-7,16,23-24H,3,8-13H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: LNJDGENUTBDLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.102649
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9968789
• LogD (pH = 7.4): -0.06631392
• Log P: -0.022396317
• 摩尔折射率: 99.1416 cm^3
• 极化性: 38.663002 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 4
• Log P: -0.05
• LOG S: -3.12
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8