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

• ChemBase编号: 854858
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(oc(cc1)CO)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H25NO3/c1-15-4-6-17(7-5-15)22-14-16-3-2-10-20(11-16)12-18-8-9-19(13-21)23-18/h4-9,16,21H,2-3,10-14H2,1H3
• InChIKey: RTZKVEDJCVJQIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13177738
• LogD (pH = 7.4): 1.9056705
• Log P: 2.7953308
• 摩尔折射率: 91.4296 cm^3
• 极化性: 35.36831 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.19
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6