N-(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase编号: 738467
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CCO
• InChI: InChI=1S/C19H29N3O3/c1-3-9-21(11-12-23)18(24)13-17-19(25)20-8-10-22(17)14-16-7-5-4-6-15(16)2/h4-7,17,23H,3,8-14H2,1-2H3,(H,20,25)
• InChIKey: NVZFQATVKKOWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40979165
• LogD (pH = 7.4): 0.8107351
• Log P: 0.907846
• 摩尔折射率: 98.1862 cm^3
• 极化性: 38.02654 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: 0.45
• LOG S: -2.12
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8