1-methyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 781335
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCN(CC1)CCc1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-23-16-22-19-15-18(7-8-20(19)23)21(26)25-13-11-24(12-14-25)10-9-17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3
• InChIKey: VYMONCWREQKHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-5-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,3-benzodiazole
• 别名: 1-methyl-5-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94044256
• LogD (pH = 7.4): 2.4513948
• Log P: 2.6414263
• 摩尔折射率: 104.1547 cm^3
• 极化性: 40.632645 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4