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

• ChemBase编号: 344233
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C(=O)N(C(C)C)CCCO)C1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: OCCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)23(10-6-12-24)19(25)13-18-20(26)21-9-11-22(18)14-17-8-5-4-7-16(17)3/h4-5,7-8,15,18,24H,6,9-14H2,1-3H3,(H,21,26)
• InChIKey: JOLXROVTUAZASW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3917683
• LogD (pH = 7.4): 0.7775292
• Log P: 0.86185837
• 摩尔折射率: 102.9464 cm^3
• 极化性: 39.86632 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.17
• LOG S: -3.29
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8