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

• ChemBase编号: 495643
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)CN(C(=O)c2cc3nc([nH]c3cc2)CO)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22N4O3/c1-13-7-14(2)9-16(8-13)25-6-5-24(11-20(25)27)21(28)15-3-4-17-18(10-15)23-19(12-26)22-17/h3-4,7-10,26H,5-6,11-12H2,1-2H3,(H,22,23)
• InChIKey: TWBULDMFEDUKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.688497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4836457
• LogD (pH = 7.4): 1.4946414
• Log P: 1.4949822
• 摩尔折射率: 105.5744 cm^3
• 极化性: 40.892845 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.41
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3