2-methyl-1-(2-methyl-1-benzofuran-7-carbonyl)-4-(4-methylphenyl)piperazine

• ChemBase编号: 428055
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)C)CC1)C)c1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C22H24N2O2/c1-15-7-9-19(10-8-15)23-11-12-24(16(2)14-23)22(25)20-6-4-5-18-13-17(3)26-21(18)20/h4-10,13,16H,11-12,14H2,1-3H3
• InChIKey: HTJAAHQROAEHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-methyl-1-benzofuran-7-carbonyl)-4-(4-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-(2-methyl-1-benzofuran-7-carbonyl)-4-(4-methylphenyl)piperazine
• 别名: 2-methyl-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2842293
• LogD (pH = 7.4): 4.297981
• Log P: 4.298159
• 摩尔折射率: 104.9292 cm^3
• 极化性: 40.303078 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.73
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2