{3-[(3-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 682998
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(N2CC(Cc3cc(OC)ccc3)(CO)CCC2)nccs1
• Canonical SMILES: OCC1(CCCN(C1)c1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H22N2O2S/c1-21-15-5-2-4-14(10-15)11-17(13-20)6-3-8-19(12-17)16-18-7-9-22-16/h2,4-5,7,9-10,20H,3,6,8,11-13H2,1H3
• InChIKey: SFOYICGCKQYOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1558177
• LogD (pH = 7.4): 3.15758
• Log P: 3.1576025
• 摩尔折射率: 89.1139 cm^3
• 极化性: 34.05594 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.34
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5