[5-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 659801
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C2CN(Cc3oc(cc3)CO)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C17H28N2O3/c20-12-14-5-8-19(9-6-14)15-2-1-7-18(10-15)11-16-3-4-17(13-21)22-16/h3-4,14-15,20-21H,1-2,5-13H2
• InChIKey: RBMPKOCDJWULGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: (5-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.718215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.052555
• LogD (pH = 7.4): -1.4604826
• Log P: 0.39040998
• 摩尔折射率: 87.4576 cm^3
• 极化性: 33.962086 Å^3
• 极化表面积: 60.08 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: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -1.27
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 5