(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 651433
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: N1(C(=O)c2oc(cc2)OCC)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H21NO4S/c1-3-21-15-5-4-14(22-15)17(20)18-8-6-12(13(19)10-18)16-11(2)7-9-23-16/h4-5,7,9,12-13,19H,3,6,8,10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: BBPAMYVGKPXOQE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(5-ethoxy-2-furoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3204546
• LogD (pH = 7.4): 2.3204546
• Log P: 2.3204546
• 摩尔折射率: 87.8422 cm^3
• 极化性: 33.566048 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.62
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4