1,6-dimethyl-2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 450641
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H23N3O2S/c1-13-7-8-16(18(23)20(13)2)17(22)19-14-5-3-9-21(11-14)12-15-6-4-10-24-15/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3,(H,19,22)
• InChIKey: LPCXEMLXFNJWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: 1,6-dimethyl-2-oxo-N-[1-(2-thienylmethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.140895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97522557
• LogD (pH = 7.4): 0.7957958
• Log P: 1.5681508
• 摩尔折射率: 98.2871 cm^3
• 极化性: 36.771645 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: 0.98
• LOG S: -2.56
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4