3-[({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 855982
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(scc1CNCC1(O)CNCCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)CNCC1(O)CCCNC1
• InChI: InChI=1S/C17H23N3OS/c1-13-4-2-5-14(8-13)16-20-15(10-22-16)9-19-12-17(21)6-3-7-18-11-17/h2,4-5,8,10,18-19,21H,3,6-7,9,11-12H2,1H3
• InChIKey: FSTHOVLLSGCFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1880274
• LogD (pH = 7.4): -0.28847247
• Log P: 2.1448789
• 摩尔折射率: 100.2525 cm^3
• 极化性: 35.977478 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.59
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5