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

• ChemBase编号: 478584
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)C(C)C
• InChI: InChI=1S/C21H33N3O4/c1-15(2)24(10-11-27-4)20(25)13-18-21(26)22-8-9-23(18)14-17-6-7-19(28-5)16(3)12-17/h6-7,12,15,18H,8-11,13-14H2,1-5H3,(H,22,26)
• InChIKey: SEBDOCSEBRMNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47247186
• LogD (pH = 7.4): 1.2580738
• Log P: 1.2873539
• 摩尔折射率: 109.2954 cm^3
• 极化性: 42.464973 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -1.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6