N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide

• ChemBase编号: 753181
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)Nc1nn(c(n1)C)C)O)C
• InChI: InChI=1S/C14H25N5O2/c1-9(2)12(20)11-5-7-19(8-6-11)14(21)16-13-15-10(3)18(4)17-13/h9,11-12,20H,5-8H2,1-4H3,(H,16,17,21)
• InChIKey: LAOCVMNQRBKIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6514225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95068383
• LogD (pH = 7.4): 0.9506614
• Log P: 0.95068455
• 摩尔折射率: 93.812 cm^3
• 极化性: 30.473404 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.79
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3