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

• ChemBase编号: 446401
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(ncnn1CC)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C13H23N5O/c1-3-18-13(15-10-16-18)9-17-6-4-12(5-7-17)8-14-11(2)19/h10,12H,3-9H2,1-2H3,(H,14,19)
• InChIKey: VJWLQSKWBTUOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.483676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7507212
• LogD (pH = 7.4): -0.52258545
• Log P: -0.42341745
• 摩尔折射率: 86.3974 cm^3
• 极化性: 28.448164 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: -0.34
• LOG S: -2.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5