5,6-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 857654
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)c2cc(c(nc2)C)C)CCC1
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N3O2S/c1-12-9-14(10-19-13(12)2)17(22)20-15-5-3-7-21(11-15)18(23)16-6-4-8-24-16/h4,6,8-10,15H,3,5,7,11H2,1-2H3,(H,20,22)
• InChIKey: GIVLAPRHPGPXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.316963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8758483
• LogD (pH = 7.4): 1.9517738
• Log P: 1.9528406
• 摩尔折射率: 94.5708 cm^3
• 极化性: 35.397953 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3