(3R,4R)-4-amino-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 363806
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-17(2,22)8-6-12-4-3-5-13(10-12)16(21)19-9-7-14(18)15(20)11-19/h3-5,10,14-15,20,22H,7,9,11,18H2,1-2H3/t14-,15-/m1/s1
• InChIKey: CQSKRMQVKOBKGM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.59503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7826385
• LogD (pH = 7.4): -1.7743453
• Log P: 0.19576728
• 摩尔折射率: 82.9135 cm^3
• 极化性: 32.509098 Å^3
• 极化表面积: 86.79 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: 3
• Log P: -0.24
• LOG S: -2.51
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3