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

• ChemBase编号: 558890
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(CNC(=O)C)CC1)N
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H22N6O2/c1-9(20)15-8-10-4-6-19(7-5-10)12(21)3-2-11-16-13(14)18-17-11/h10H,2-8H2,1H3,(H,15,20)(H3,14,16,17,18)
• InChIKey: HHFAAIQNAJPLOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.96106774
• LogD (pH = 7.4): -0.9649294
• Log P: -0.92889065
• 摩尔折射率: 79.8701 cm^3
• 极化性: 29.41516 Å^3
• 极化表面积: 117.0 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: 3
• Log P: -1.68
• LOG S: -1.22
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5