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

• ChemBase编号: 434842
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C16H18N2O3S/c1-10-6-8-22-15(10)11-5-7-18(9-13(11)19)16(21)12-3-2-4-14(20)17-12/h2-4,6,8,11,13,19H,5,7,9H2,1H3,(H,17,20)/t11-,13-/m1/s1
• InChIKey: ILKYDRKVFYTEGF-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.568071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9854063
• LogD (pH = 7.4): 0.9828367
• Log P: 0.98544
• 摩尔折射率: 87.0226 cm^3
• 极化性: 32.13656 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: 0.17
• LOG S: -2.98
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2