1-(1-benzofuran-5-ylmethyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 567402
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(Cc2cc(ccc2)C)CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H24N2O/c1-17-3-2-4-18(13-17)15-22-8-10-23(11-9-22)16-19-5-6-21-20(14-19)7-12-24-21/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: OWONPPQCXNBBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-5-ylmethyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(1-benzofuran-5-ylmethyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-(1-benzofuran-5-ylmethyl)-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4344782
• LogD (pH = 7.4): 3.206412
• Log P: 4.15878
• 摩尔折射率: 99.1457 cm^3
• 极化性: 39.53359 Å^3
• 极化表面积: 19.62 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: 3.36
• LOG S: -3.4
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4