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

• ChemBase编号: 444310
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: [C@]1([C@@H](CN(Cc2ncsc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cscn1
• InChI: InChI=1S/C15H24N2O2S/c1-12-8-17(9-14-10-20-11-16-14)5-4-15(12,18)13-2-6-19-7-3-13/h10-13,18H,2-9H2,1H3/t12-,15+/m1/s1
• InChIKey: NJOFHCGCBQIPCH-DOMZBBRYSA-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-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(1,3-thiazol-4-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94268274
• LogD (pH = 7.4): 0.56949395
• Log P: 0.79784596
• 摩尔折射率: 80.6107 cm^3
• 极化性: 31.593407 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -0.41
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3