2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 684585
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H26N6O3/c1-12-8-14(4-5-16(12)28-3)11-25-7-6-20-19(27)15(25)9-18(26)21-10-17-22-13(2)23-24-17/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,27)(H,21,26)(H,22,23,24)
• InChIKey: MNSSXMAVDCDXQI-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.045829
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3720704
• LogD (pH = 7.4): 0.36926487
• Log P: 0.40517324
• 摩尔折射率: 105.6133 cm^3
• 极化性: 39.8796 Å^3
• 极化表面积: 112.24 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: 6
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.59
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7