[5-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 533819
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: N1(CCN(Cc2oc(cc2)CO)C)C(C)CCCC1
• Canonical SMILES: OCc1ccc(o1)CN(CCN1CCCCC1C)C
• InChI: InChI=1S/C15H26N2O2/c1-13-5-3-4-8-17(13)10-9-16(2)11-14-6-7-15(12-18)19-14/h6-7,13,18H,3-5,8-12H2,1-2H3
• InChIKey: QGMLOCLEYSCEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)furan-2-yl]methanol
• 别名: [5-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)-2-furyl]methanol

理论计算性质

JChem

• 摩尔折射率: 78.2649 cm^3
• 极化性: 30.383854 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
• Acid pKa: 13.726032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9776098
• LogD (pH = 7.4): -0.4812865
• Log P: 1.4131262

Provided by Chembridge

• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.97