N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 783799
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncc(C(=O)N(C)C)cc2)CCC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H24N6O2/c1-25(2)20(28)15-10-11-18(22-13-15)26-12-6-7-16(14-26)19-23-24-21(29)27(19)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14H2,1-2H3,(H,24,29)
• InChIKey: WYMZDTVNDCPAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.629829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4434676
• LogD (pH = 7.4): 2.5266232
• Log P: 2.5302072
• 摩尔折射率: 110.9391 cm^3
• 极化性: 41.185917 Å^3
• 极化表面积: 81.14 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4