N-methyl-1-(piperidin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 339147
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1nccs1
• InChI: InChI=1S/C14H20N6OS/c1-19(10-13-16-5-6-22-13)14(21)12-9-20(18-17-12)8-11-3-2-4-15-7-11/h5-6,9,11,15H,2-4,7-8,10H2,1H3
• InChIKey: MHBAYVMTTIXVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(piperidin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9248095
• LogD (pH = 7.4): -2.4538126
• Log P: 0.3064208
• 摩尔折射率: 95.8418 cm^3
• 极化性: 31.992405 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.12
• 极化表面积: 75.94 Å^2