1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 459055
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H31N3O/c1-16-4-5-20-19(14-16)17(2)21(25-20)15-23-10-12-24(13-11-23)18-6-8-22(3)9-7-18/h4-5,14,18H,6-13,15H2,1-3H3
• InChIKey: DQEHTDCNQKVIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9681396
• LogD (pH = 7.4): 0.31663838
• Log P: 2.8945355
• 摩尔折射率: 104.9029 cm^3
• 极化性: 41.67103 Å^3
• 极化表面积: 22.86 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: 0
• Log P: 2.89
• LOG S: -3.15
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 3