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

• ChemBase编号: 614057
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H24N2O2/c1-12-4-5-16-15(8-12)13(2)17(21-16)10-19-7-6-18(3)14(9-19)11-20/h4-5,8,14,20H,6-7,9-11H2,1-3H3
• InChIKey: YQDAWRLATXCCJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45661607
• LogD (pH = 7.4): 1.3168484
• Log P: 2.2373946
• 摩尔折射率: 85.4143 cm^3
• 极化性: 34.08607 Å^3
• 极化表面积: 39.85 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: 1
• Log P: 2.28
• LOG S: -2.24
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3