2-oxo-6-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 547481
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-13(2)17-4-3-16(19(24)21-17)18(23)20-14-5-9-22(10-6-14)15-7-11-25-12-8-15/h3-4,13-15H,5-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: OIEGDBNLCGVSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.719154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3814144
• LogD (pH = 7.4): -1.0567341
• Log P: 0.81114537
• 摩尔折射率: 105.5574 cm^3
• 极化性: 40.06009 Å^3
• 极化表面积: 61.44 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: 1.39
• LOG S: -3.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4