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

• ChemBase编号: 379675
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C23H33N5O3/c1-16(2)28(15-21-24-8-10-26(21)4)22(29)13-19-23(30)25-9-11-27(19)14-18-6-7-20(31-5)17(3)12-18/h6-8,10,12,16,19H,9,11,13-15H2,1-5H3,(H,25,30)
• InChIKey: JUBSEADFEMTWTQ-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-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-isopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.006746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12953322
• LogD (pH = 7.4): 1.1899816
• Log P: 1.237175
• 摩尔折射率: 120.043 cm^3
• 极化性: 46.2558 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6