N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 366766
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: C(=O)(c1[nH]nnc1)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn[nH]1)Cc1ccncc1
• InChI: InChI=1S/C15H20N6O/c1-20-8-4-13(5-9-20)21(11-12-2-6-16-7-3-12)15(22)14-10-17-19-18-14/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,17,18,19)
• InChIKey: QXGMPAOIUHXGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0380774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9064505
• LogD (pH = 7.4): -2.209935
• Log P: -2.2494788
• 摩尔折射率: 84.7585 cm^3
• 极化性: 31.499737 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -0.82
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4