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

• ChemBase编号: 783258
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: n1c(oc(c1CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C)c1sccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1nc(oc1C)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2S/c1-16-18(24-22(28-16)21-7-5-13-29-21)14-26-12-9-19(20(27)15-26)25(2)11-8-17-6-3-4-10-23-17/h3-7,10,13,19-20,27H,8-9,11-12,14-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: QBENGADWXQUVPT-WOJBJXKFSA-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-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.425901
• LogD (pH = 7.4): 0.31747657
• Log P: 2.1012821
• 摩尔折射率: 125.1102 cm^3
• 极化性: 45.15655 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.17
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7