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

• ChemBase编号: 367336
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H25NO3S/c1-12-10-18(16(19)14-9-13(2)22-11-14)6-5-17(12,20)15-3-7-21-8-4-15/h9,11-12,15,20H,3-8,10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: RARKRRAIJRTWTR-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-(5-methylthiophene-3-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-(5-methylthiophene-3-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(5-methyl-3-thienyl)carbonyl]-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): 1.8404796
• LogD (pH = 7.4): 1.8404796
• Log P: 1.8404797
• 摩尔折射率: 88.4157 cm^3
• 极化性: 33.728344 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.84
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2