N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 609506
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncnn1C)C(NC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H27N5O/c1-11(2)20-7-5-13(6-8-20)9-14(21)18-12(3)15-16-10-17-19(15)4/h10-13H,5-9H2,1-4H3,(H,18,21)
• InChIKey: BAXRFTCWANHGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.284097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.584996
• LogD (pH = 7.4): -1.1748325
• Log P: 0.74974227
• 摩尔折射率: 95.3424 cm^3
• 极化性: 32.12346 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.36
• LOG S: -1.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5