N,N-diethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 584886
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccn1)CC
• InChI: InChI=1S/C18H26N6O/c1-3-23(4-2)18(25)17-14-24(21-20-17)16-8-11-22(12-9-16)13-15-7-5-6-10-19-15/h5-7,10,14,16H,3-4,8-9,11-13H2,1-2H3
• InChIKey: XXTVEXMUJLGYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(2-pyridinylmethyl)-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): -0.7370436
• LogD (pH = 7.4): 0.7915447
• Log P: 1.0327674
• 摩尔折射率: 108.7 cm^3
• 极化性: 36.935486 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: 1.46
• LOG S: -2.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4