(3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 487384
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1c(oc(c1CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C)c1sccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C19H28N4O2S/c1-14-15(20-19(25-14)18-4-3-11-26-18)12-22-6-5-16(17(24)13-22)23-9-7-21(2)8-10-23/h3-4,11,16-17,24H,5-10,12-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZPLVIOMGGQCWDE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.942267
• LogD (pH = 7.4): -0.034768064
• Log P: 1.1231165
• 摩尔折射率: 114.5274 cm^3
• 极化性: 41.021275 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.04
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4