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

• ChemBase编号: 471037
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(nnn(c1)C1CCN(c2nccs2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1nccs1)CC
• InChI: InChI=1S/C15H22N6OS/c1-3-19(4-2)14(22)13-11-21(18-17-13)12-5-8-20(9-6-12)15-16-7-10-23-15/h7,10-12H,3-6,8-9H2,1-2H3
• InChIKey: NCGKLYWZKZLPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-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): 1.6768614
• LogD (pH = 7.4): 1.6786351
• Log P: 1.6786578
• 摩尔折射率: 101.9467 cm^3
• 极化性: 33.444645 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5