(3R,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 653494
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: [C@@H]1([C@@H](CN(Cc2scc(C#CCO)c2)CC1)O)N1CCOCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H24N2O3S/c20-7-1-2-14-10-15(23-13-14)11-18-4-3-16(17(21)12-18)19-5-8-22-9-6-19/h10,13,16-17,20-21H,3-9,11-12H2/t16-,17-/m1/s1
• InChIKey: RGIWVZSRAQHOPH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.85129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5588448
• LogD (pH = 7.4): -0.4151511
• Log P: 0.65202916
• 摩尔折射率: 89.5611 cm^3
• 极化性: 35.35599 Å^3
• 极化表面积: 56.17 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: 0.01
• LOG S: -0.81
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5