{4-benzyl-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 620715
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: c1(oc(cc1)C)CN1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(o1)C)Cc1ccccc1
• InChI: InChI=1S/C19H25NO2/c1-16-7-8-18(22-16)14-20-11-9-19(15-21,10-12-20)13-17-5-3-2-4-6-17/h2-8,21H,9-15H2,1H3
• InChIKey: NNZQOXFGCHSCOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.052798342
• LogD (pH = 7.4): 1.6757739
• Log P: 2.9094844
• 摩尔折射率: 89.7777 cm^3
• 极化性: 34.63029 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.93
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5