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

• ChemBase编号: 491827
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: c1(oc(cc1)CO)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C20H27NO4/c1-24-17-5-2-4-16(10-17)11-20(15-23)8-3-9-21(14-20)12-18-6-7-19(13-22)25-18/h2,4-7,10,22-23H,3,8-9,11-15H2,1H3
• InChIKey: YCJNLUSZLGMRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: [1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.706357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8692012
• LogD (pH = 7.4): 0.90175325
• Log P: 1.8608106
• 摩尔折射率: 97.6306 cm^3
• 极化性: 37.830997 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: -2.22
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 6