1-{[(3S,4S)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 780130
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(occ1CN1C[C@H]([C@H](CNC(=O)N(C)C)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N(C)C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-22(2)19(25)20-10-15-8-9-23(12-17(15)24)11-16-13-26-18(21-16)14-6-4-3-5-7-14/h3-7,13,15,17,24H,8-12H2,1-2H3,(H,20,25)/t15-,17+/m0/s1
• InChIKey: NGWVZYKORAGRGG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3S,4S)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(3S,4S)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl}-3,3-dimethylurea
• 别名: N'-({(3S*,4S*)-3-hydroxy-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.426068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1770494
• LogD (pH = 7.4): 0.31781825
• Log P: 0.533861
• 摩尔折射率: 109.2659 cm^3
• 极化性: 38.762806 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5