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

• ChemBase编号: 628902
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N2O3S/c1-12-7-9-26-19(12)14-6-8-22(11-18(14)24)20(25)16-10-17(23)13-4-2-3-5-15(13)21-16/h2-5,7,9-10,14,18,24H,6,8,11H2,1H3,(H,21,23)/t14-,18-/m1/s1
• InChIKey: OFMJUPMCMWQPRS-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.281941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9178202
• LogD (pH = 7.4): 2.8677788
• Log P: 2.918508
• 摩尔折射率: 103.996 cm^3
• 极化性: 38.239784 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: 0.72
• LOG S: -2.5
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2