{3-[(dimethylamino)methyl]-1-(furan-3-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 725673
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: C1(CN(Cc2cocc2)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1cocc1)CN(C)C
• InChI: InChI=1S/C14H24N2O2/c1-15(2)10-14(12-17)5-3-6-16(11-14)8-13-4-7-18-9-13/h4,7,9,17H,3,5-6,8,10-12H2,1-2H3
• InChIKey: HMQWMHANIDVGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]-1-(furan-3-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]-1-(furan-3-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-[(dimethylamino)methyl]-1-(3-furylmethyl)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): -3.6558316
• LogD (pH = 7.4): -1.1224043
• Log P: 0.79543215
• 摩尔折射率: 73.402 cm^3
• 极化性: 28.546135 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.55
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5