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

• ChemBase编号: 846536
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-4-15-12-22(11-10-19(15,3)24)18(23)16-13(2)20-17(21-16)14-8-6-5-7-9-14/h5-9,15,24H,4,10-12H2,1-3H3,(H,20,21)/t15-,19+/m0/s1
• InChIKey: WLGIINNYUSFFKT-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.279287
• LogD (pH = 7.4): 2.285144
• Log P: 2.2854786
• 摩尔折射率: 105.1438 cm^3
• 极化性: 36.633842 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: 2.62
• LOG S: -3.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3