N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 343405
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCCCC1)Cc1nonc1C
• InChI: InChI=1S/C15H23N7O2/c1-12-13(18-24-17-12)10-20(2)15(23)14-11-22(19-16-14)9-8-21-6-4-3-5-7-21/h11H,3-10H2,1-2H3
• InChIKey: FQUHHNIFEUGDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8434942
• LogD (pH = 7.4): -1.1089665
• Log P: 0.099243894
• 摩尔折射率: 101.0318 cm^3
• 极化性: 32.964745 Å^3
• 极化表面积: 93.18 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: 8
• 质子供体: 0
• Log P: 0.16
• LOG S: -0.98
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6