3-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 570173
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1c(c(sc1C)CNCC1(O)CNCCC1)CC
• Canonical SMILES: CCc1nc(sc1CNCC1(O)CCCNC1)C
• InChI: InChI=1S/C13H23N3OS/c1-3-11-12(18-10(2)16-11)7-15-9-13(17)5-4-6-14-8-13/h14-15,17H,3-9H2,1-2H3
• InChIKey: HOEOZDQNKXIBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)piperidin-3-ol
• 别名: 3-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058843
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.287054
• LogD (pH = 7.4): -1.9948647
• Log P: 0.6126254
• 摩尔折射率: 74.0751 cm^3
• 极化性: 29.298666 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: 0.84
• LOG S: -0.88
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5