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

• ChemBase编号: 701784
• 分子式: C20H27NO2S
• 平均质量: 345.49888
• 单一同位素质量: 345.17625011
• SMILES: s1c(ccc1C)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(s1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27NO2S/c1-16-3-8-19(24-16)14-21-11-9-20(15-22,10-12-21)13-17-4-6-18(23-2)7-5-17/h3-8,22H,9-15H2,1-2H3
• InChIKey: AQGSRHBSJSDCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7660117
• LogD (pH = 7.4): 2.2617779
• Log P: 4.0507474
• 摩尔折射率: 100.6465 cm^3
• 极化性: 38.92189 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.41
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5