2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 631195
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCCCOC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)26-12-4-9-21-19(24)13-18-20(25)22-10-11-23(18)14-17-7-5-16(3)6-8-17/h5-8,15,18H,4,9-14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: RNRLKDVKQCOXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-isopropoxypropyl)-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.211605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16448216
• LogD (pH = 7.4): 1.21957
• Log P: 1.2813088
• 摩尔折射率: 102.8009 cm^3
• 极化性: 39.938255 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8