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

• ChemBase编号: 788130
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H29NO3S/c1-4-16-14(3)24-12-17(16)18(21)20-8-7-19(22,13(2)11-20)15-5-9-23-10-6-15/h12-13,15,22H,4-11H2,1-3H3/t13-,19+/m1/s1
• InChIKey: ZBPIEVLZXYEVAV-YJYMSZOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7984695
• LogD (pH = 7.4): 2.7984698
• Log P: 2.7984698
• 摩尔折射率: 98.0579 cm^3
• 极化性: 37.316395 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3