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

• ChemBase编号: 786392
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCC1)O)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C16H24N2O/c1-12-11-18(15-6-8-17-13(2)10-15)9-7-16(12,19)14-4-3-5-14/h6,8,10,12,14,19H,3-5,7,9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: WXJUIVFICDBYPZ-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49331883
• LogD (pH = 7.4): 0.68684316
• Log P: 1.9412853
• 摩尔折射率: 77.4945 cm^3
• 极化性: 29.908075 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: 2.88
• LOG S: -3.56
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2