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

• ChemBase编号: 845610
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCC(CN(C)C)(CC2)CO)cc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C)CN(C)C
• InChI: InChI=1S/C21H30N2O2/c1-17-4-9-20(25-17)19-7-5-18(6-8-19)14-23-12-10-21(16-24,11-13-23)15-22(2)3/h4-9,24H,10-16H2,1-3H3
• InChIKey: JJBVOTOFDFXSDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.059016
• LogD (pH = 7.4): -0.9721389
• Log P: 2.4063125
• 摩尔折射率: 103.7194 cm^3
• 极化性: 41.311527 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: 3.06
• LOG S: -3.3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6