N-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 391486
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H25N5O2/c1-11-17-14(19-18-11)6-7-15(22)20-10-4-3-5-13(20)8-9-16-12(2)21/h13H,3-10H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: BHRWKYFOEVLKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16129063
• LogD (pH = 7.4): -0.16826601
• Log P: -0.16049425
• 摩尔折射率: 84.5647 cm^3
• 极化性: 31.846869 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.18
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6