(3R,4R)-4-cyclobutyl-3-methyl-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 551390
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(c[nH]1)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C15H23N3O2/c1-10-9-18(14(19)13-16-8-11(2)17-13)7-6-15(10,20)12-4-3-5-12/h8,10,12,20H,3-7,9H2,1-2H3,(H,16,17)/t10-,15+/m1/s1
• InChIKey: NCJQZKSHVUFLAO-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60617405
• LogD (pH = 7.4): 0.6078982
• Log P: 0.6079811
• 摩尔折射率: 76.5266 cm^3
• 极化性: 29.349958 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.14
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2