{1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-2-yl}methanol

• ChemBase编号: 697349
• 分子式: C13H21NO2
• 平均质量: 223.31134
• 单一同位素质量: 223.15722892
• SMILES: c1(c(oc(c1)C)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cc(oc1C)C
• InChI: InChI=1S/C13H21NO2/c1-10-7-12(11(2)16-10)8-14-6-4-3-5-13(14)9-15/h7,13,15H,3-6,8-9H2,1-2H3
• InChIKey: UHGQOGYTNBQXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-2-yl}methanol
• 别名: {1-[(2,5-dimethyl-3-furyl)methyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.112081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4085754
• LogD (pH = 7.4): 0.2693313
• Log P: 1.674042
• 摩尔折射率: 65.518 cm^3
• 极化性: 25.025244 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.44
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3