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

• ChemBase编号: 615977
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C2CN(Cc3oc(cc3)COC)CCC2)CCC(CC1)CO
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C18H30N2O3/c1-22-14-18-5-4-17(23-18)12-19-8-2-3-16(11-19)20-9-6-15(13-21)7-10-20/h4-5,15-16,21H,2-3,6-14H2,1H3
• InChIKey: FJHRLMHMOUGONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4093041
• LogD (pH = 7.4): -0.8172592
• Log P: 1.0335364
• 摩尔折射率: 92.2088 cm^3
• 极化性: 35.874016 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.52
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5