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

• ChemBase编号: 747640
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: c1(oc(cc1)CO)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(o1)CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27NO4/c1-24-17-4-2-16(3-5-17)12-20(15-23)8-10-21(11-9-20)13-18-6-7-19(14-22)25-18/h2-7,22-23H,8-15H2,1H3
• InChIKey: XFXQPLYKVSGUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: [1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.707828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0251619
• LogD (pH = 7.4): 0.7457889
• Log P: 1.7049031
• 摩尔折射率: 97.7846 cm^3
• 极化性: 37.830425 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.34
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 6