3-[({[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 782629
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(ncc(s1)CNCC1(O)CNCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNCC1(O)CCCNC1
• InChI: InChI=1S/C17H23N3O2S/c1-22-15-6-3-2-5-14(15)16-20-10-13(23-16)9-19-12-17(21)7-4-8-18-11-17/h2-3,5-6,10,18-19,21H,4,7-9,11-12H2,1H3
• InChIKey: IUUWWQNDHMVJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058832
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2821364
• LogD (pH = 7.4): -1.0406908
• Log P: 1.5247537
• 摩尔折射率: 101.9808 cm^3
• 极化性: 36.734097 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.08
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6