(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3-thiazol-2-yl)piperidin-4-ol

• ChemBase编号: 650858
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)nccs1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nccs1
• InChI: InChI=1S/C14H22N2O2S/c1-11-10-16(13-15-5-9-19-13)6-4-14(11,17)12-2-7-18-8-3-12/h5,9,11-12,17H,2-4,6-8,10H2,1H3/t11-,14+/m1/s1
• InChIKey: PXSUAUINYNCSRG-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3-thiazol-2-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3-thiazol-2-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(1,3-thiazol-2-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5654825
• LogD (pH = 7.4): 1.5672486
• Log P: 1.5672711
• 摩尔折射率: 76.4921 cm^3
• 极化性: 29.376364 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.94
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2