1-(3-methoxyphenyl)-6-methyl-4-(1-methyl-1H-1,3-benzodiazole-2-carbonyl)piperazin-2-one

• ChemBase编号: 371032
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc2c(n1C)cccc2)C(=O)N1CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H22N4O3/c1-14-12-24(13-19(26)25(14)15-7-6-8-16(11-15)28-3)21(27)20-22-17-9-4-5-10-18(17)23(20)2/h4-11,14H,12-13H2,1-3H3
• InChIKey: LEQATXFZMZNCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-(1-methyl-1H-1,3-benzodiazole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-(1-methyl-1,3-benzodiazole-2-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-methyl-1H-benzimidazol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.260973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.02232
• LogD (pH = 7.4): 2.022446
• Log P: 2.0224476
• 摩尔折射率: 104.605 cm^3
• 极化性: 41.036446 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.42
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2