N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 654920
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-9-20(25)19(12-22-14)21(26)23-17-7-4-8-24(13-17)18-10-15-5-2-3-6-16(15)11-18/h2-3,5-6,9,12,17-18H,4,7-8,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: NDNHXSISCFLBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.131335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44510853
• LogD (pH = 7.4): 1.3243557
• Log P: 2.0767999
• 摩尔折射率: 103.8064 cm^3
• 极化性: 39.069355 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.32
• LOG S: -2.89
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3