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

• ChemBase编号: 613964
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCC2)O)C)nccs1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nccs1
• InChI: InChI=1S/C13H20N2OS/c1-10-9-15(12-14-6-8-17-12)7-5-13(10,16)11-3-2-4-11/h6,8,10-11,16H,2-5,7,9H2,1H3/t10-,13+/m1/s1
• InChIKey: JVEDZMZCDYCWHI-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3688416
• LogD (pH = 7.4): 2.3706076
• Log P: 2.3706303
• 摩尔折射率: 69.7416 cm^3
• 极化性: 26.823112 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.6
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2