(3R,4R)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 416345
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H28N2O3S/c1-19(2,23)7-5-15-3-4-16(25-15)13-20-8-6-17(18(22)14-20)21-9-11-24-12-10-21/h3-4,17-18,22-23H,6,8-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZKWIKTHSFBWSJD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6555912
• LogD (pH = 7.4): 0.49510247
• Log P: 1.4816203
• 摩尔折射率: 98.4022 cm^3
• 极化性: 39.039673 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: 0.72
• LOG S: -2.29
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5