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

• ChemBase编号: 563828
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)c2cc(cnc2)C)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H20N2O2S/c1-11-7-13(9-18-8-11)17(21)19-5-3-14(15(20)10-19)16-12(2)4-6-22-16/h4,6-9,14-15,20H,3,5,10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: MNAFDLOEWJSEAU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-methylpyridine-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(5-methylpyridine-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(5-methylpyridin-3-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2526689
• LogD (pH = 7.4): 2.2673383
• Log P: 2.2675292
• 摩尔折射率: 87.8705 cm^3
• 极化性: 33.14396 Å^3
• 极化表面积: 53.43 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: 1.79
• LOG S: -3.04
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2