(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-ol

• ChemBase编号: 669799
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)scnn1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nncs1
• InChI: InChI=1S/C11H19N3O2S/c1-9-7-14(10-13-12-8-17-10)5-3-11(9,15)4-6-16-2/h8-9,15H,3-7H2,1-2H3/t9-,11-/m1/s1
• InChIKey: DTVFGCAJWKPRLA-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(1,3,4-thiadiazol-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.404014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27471632
• LogD (pH = 7.4): 0.27472174
• Log P: 0.27472186
• 摩尔折射率: 69.2303 cm^3
• 极化性: 25.604908 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -0.82
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4