3-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 510778
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)15-6-5-14(18(23)20-15)19(24)21-9-7-13(8-10-21)17(22)16-4-3-11-25-16/h3-6,11-13,17,22H,7-10H2,1-2H3,(H,20,23)
• InChIKey: LTANWRCXIJGNEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8098615
• LogD (pH = 7.4): 1.8096685
• Log P: 1.8098643
• 摩尔折射率: 100.2649 cm^3
• 极化性: 37.719814 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: 1.18
• LOG S: -2.84
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4