3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

• ChemBase编号: 460585
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CC(=O)Nc3ccc(cc3)C)CC2)O)c(ccs1)C
• Canonical SMILES: O=C(CC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-3-5-15(6-4-13)21-18(24)11-19(25)22-9-7-16(17(23)12-22)20-14(2)8-10-26-20/h3-6,8,10,16-17,23H,7,9,11-12H2,1-2H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: SGLCHUXAWIGANF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
• 别名: 3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.1326475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9575577
• LogD (pH = 7.4): 2.9575567
• Log P: 2.9575577
• 摩尔折射率: 103.9783 cm^3
• 极化性: 39.14034 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.33
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4