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

• ChemBase编号: 828296
• 分子式: C20H27NO2S
• 平均质量: 345.49888
• 单一同位素质量: 345.17625011
• SMILES: s1c(ccc1C)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27NO2S/c1-16-7-8-19(24-16)13-21-10-4-9-20(14-21,15-22)12-17-5-3-6-18(11-17)23-2/h3,5-8,11,22H,4,9-10,12-15H2,1-2H3
• InChIKey: QJEVCKXGZCIPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9212445
• LogD (pH = 7.4): 2.4160256
• Log P: 4.206655
• 摩尔折射率: 100.4925 cm^3
• 极化性: 38.92247 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: -3.29
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5