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

• ChemBase编号: 717291
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H27NO4S/c1-12-11-19(17(20)16-15(22-3)10-13(2)24-16)7-6-18(12,21)14-4-8-23-9-5-14/h10,12,14,21H,4-9,11H2,1-3H3/t12-,18+/m1/s1
• InChIKey: VPJVDFRJWYUJBI-XIKOKIGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8152479
• LogD (pH = 7.4): 1.8152478
• Log P: 1.8152479
• 摩尔折射率: 94.663 cm^3
• 极化性: 36.270317 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.47
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3