(3S,4R)-4-methyl-1-(4-methyl-1H-imidazole-5-carbonyl)-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 766988
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(nc[nH]1)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H25N3O2/c1-10(2)7-12-8-18(6-5-15(12,4)20)14(19)13-11(3)16-9-17-13/h9-10,12,20H,5-8H2,1-4H3,(H,16,17)/t12-,15+/m0/s1
• InChIKey: FGFXSIOJXKZLFU-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(4-methyl-1H-imidazole-5-carbonyl)-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-1-(5-methyl-3H-imidazole-4-carbonyl)-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.923288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32688615
• LogD (pH = 7.4): 0.4561451
• Log P: 0.45825577
• 摩尔折射率: 78.8831 cm^3
• 极化性: 30.066624 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3