(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 425889
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(oc(cc1)C)c1ccc(CN2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C18H23NO2/c1-14-4-9-18(21-14)17-7-5-15(6-8-17)11-19-10-2-3-16(12-19)13-20/h4-9,16,20H,2-3,10-13H2,1H3
• InChIKey: ONJRXVDAGXTDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methanol
• 别名: {1-[4-(5-methyl-2-furyl)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6383496
• LogD (pH = 7.4): 0.8638774
• Log P: 2.641893
• 摩尔折射率: 85.721 cm^3
• 极化性: 34.25222 Å^3
• 极化表面积: 36.61 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: 1
• Log P: 3.07
• LOG S: -2.9
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 4