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

• ChemBase编号: 535747
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-25-11-9-22-19(25)15-24(3)20(27)13-18-21(28)23-10-12-26(18)14-17-7-5-16(2)6-8-17/h5-9,11,18H,4,10,12-15H2,1-3H3,(H,23,28)
• InChIKey: BAIDHMGNCUUXBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7001144
• LogD (pH = 7.4): 0.8958486
• Log P: 0.9782712
• 摩尔折射率: 109.161 cm^3
• 极化性: 41.88978 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6