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

• ChemBase编号: 536392
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(=O)cc(C(=O)NC2CCN(CC2)C2CCSCC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H27N3O2S/c1-2-20-8-3-14(13-17(20)22)18(23)19-15-4-9-21(10-5-15)16-6-11-24-12-7-16/h3,8,13,15-16H,2,4-7,9-12H2,1H3,(H,19,23)
• InChIKey: KEZIWBIXVCGWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0429807
• LogD (pH = 7.4): -1.7189127
• Log P: 0.3285996
• 摩尔折射率: 100.3129 cm^3
• 极化性: 38.219776 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.8
• LOG S: -2.43
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4