2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase编号: 757267
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2c(O)cccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccc1O)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N2O2/c1-16-7-8-19(24-16)15-22-11-9-17(10-12-22)13-21(2)14-18-5-3-4-6-20(18)23/h3-8,17,23H,9-15H2,1-2H3
• InChIKey: KEOGDGYGUNNEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• 别名: 2-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.791086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2266881
• LogD (pH = 7.4): -0.15482126
• Log P: 1.6638869
• 摩尔折射率: 99.0039 cm^3
• 极化性: 38.058254 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.52
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6