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

• ChemBase编号: 787238
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(oc(cc1)C)c1c(CN2CC(CN(C)C)(CO)CCC2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1c1ccc(o1)C)CN(C)C
• InChI: InChI=1S/C21H30N2O2/c1-17-9-10-20(25-17)19-8-5-4-7-18(19)13-23-12-6-11-21(15-23,16-24)14-22(2)3/h4-5,7-10,24H,6,11-16H2,1-3H3
• InChIKey: XHOJWBJRNZZGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0323715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.378263
• LogD (pH = 7.4): 0.35588107
• Log P: 2.5622199
• 摩尔折射率: 103.5654 cm^3
• 极化性: 41.312733 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: 2.98
• LOG S: -3.23
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6