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

• ChemBase编号: 381642
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H29N5O3/c1-16-12-17(8-9-21(16)32-3)15-29-11-10-25-24(31)20(29)13-23(30)26-14-22-27-18-6-4-5-7-19(18)28(22)2/h4-9,12,20H,10-11,13-15H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: OSZWDJJEDRZUAE-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-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.398317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7070991
• LogD (pH = 7.4): 1.6101397
• Log P: 1.6448442
• 摩尔折射率: 121.9346 cm^3
• 极化性: 48.22351 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.68
• LOG S: -2.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6