N,N-diethyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 600681
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)C1CCN(Cc2nc(ccc2)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C19H28N6O/c1-4-24(5-2)19(26)18-14-25(22-21-18)17-9-11-23(12-10-17)13-16-8-6-7-15(3)20-16/h6-8,14,17H,4-5,9-13H2,1-3H3
• InChIKey: TXDODTGFHXDATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70644975
• LogD (pH = 7.4): 0.8753293
• Log P: 1.1641376
• 摩尔折射率: 113.2915 cm^3
• 极化性: 38.698833 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4