2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase编号: 404831
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCOC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)25-11-9-20-18(23)12-17-19(24)21-8-10-22(17)13-16-7-5-4-6-15(16)3/h4-7,14,17H,8-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: JNXUZUYLOPXHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC传统名: N-(2-isopropoxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2-isopropoxyethyl)-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.119201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1449897
• LogD (pH = 7.4): 1.1134409
• Log P: 1.221349
• 摩尔折射率: 97.9355 cm^3
• 极化性: 38.098534 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.48
• LOG S: -1.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7