4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 644135
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11(2)9-21-6-7-22(12(3)17(21)24)18(25)13-4-5-14-15(8-13)20-16(10-23)19-14/h4-5,8,11-12,23H,6-7,9-10H2,1-3H3,(H,19,20)
• InChIKey: ZBUZTOOBDGCOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.686927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6119726
• LogD (pH = 7.4): 0.6229077
• Log P: 0.6232484
• 摩尔折射率: 93.9525 cm^3
• 极化性: 36.99563 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.78
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4