[2-({4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 776858
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H28N2O2/c1-17-7-8-22-21(13-17)18(2)23(27-22)15-25-11-9-24(10-12-25)14-19-5-3-4-6-20(19)16-26/h3-8,13,26H,9-12,14-16H2,1-2H3
• InChIKey: ZKDRMDOUKOWSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1492072
• LogD (pH = 7.4): 2.9231808
• Log P: 3.8248527
• 摩尔折射率: 110.8803 cm^3
• 极化性: 43.70715 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.25
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5