(3R,4R)-1-(5-ethylthiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 619628
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: N1(C(=O)c2sc(cc2)CC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H27NO3S/c1-3-15-4-5-16(23-15)17(20)19-9-8-18(21,13(2)12-19)14-6-10-22-11-7-14/h4-5,13-14,21H,3,6-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: FWAXKAUSMVJNAM-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-ethylthiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-ethylthiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-ethyl-2-thienyl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.57
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.271369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4174879
• LogD (pH = 7.4): 2.4174879
• Log P: 2.4174879
• 摩尔折射率: 92.7238 cm^3
• 极化性: 35.568325 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3