methyl (2R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 546269
• 分子式: C15H24ClN3O3
• 平均质量: 329.82236
• 单一同位素质量: 329.15061932
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C15H24ClN3O3/c1-3-4-5-13-17-11(14(16)18-13)9-19-7-6-10(20)8-12(19)15(21)22-2/h10,12,20H,3-9H2,1-2H3,(H,17,18)/t10-,12+/m0/s1
• InChIKey: RITFNSODKGNGFK-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.317856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80020523
• LogD (pH = 7.4): 1.0582635
• Log P: 1.0633309
• 摩尔折射率: 84.4321 cm^3
• 极化性: 33.30727 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.91
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7