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

• ChemBase编号: 719886
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCn1cncc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C21H29N5O3/c1-16-12-17(4-5-19(16)29-3)14-26-9-7-23-21(28)18(26)13-20(27)24(2)10-11-25-8-6-22-15-25/h4-6,8,12,15,18H,7,9-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: YPBGWDAOLCSDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.895594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9723459
• LogD (pH = 7.4): 0.36322212
• Log P: 0.46787328
• 摩尔折射率: 111.025 cm^3
• 极化性: 42.660168 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: 1.98
• LOG S: -1.2
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7