4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 629221
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H20N2O3S/c1-10-4-6-23-16(10)13-3-5-19(9-14(13)20)17(22)12-7-11(2)18-15(21)8-12/h4,6-8,13-14,20H,3,5,9H2,1-2H3,(H,18,21)/t13-,14-/m1/s1
• InChIKey: KWSBYWFHPUPRED-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9949374
• LogD (pH = 7.4): 0.99483573
• Log P: 0.9949401
• 摩尔折射率: 91.5356 cm^3
• 极化性: 33.969395 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.67
• LOG S: -2.19
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2