2-{3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 819711
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C15H24N6O2/c16-13(22)9-20-5-1-2-12(8-20)15(23)21-6-3-11(4-7-21)14-17-10-18-19-14/h10-12H,1-9H2,(H2,16,22)(H,17,18,19)
• InChIKey: RKSPOPZVIMQOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.042687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.963757
• LogD (pH = 7.4): -2.391841
• Log P: -1.955517
• 摩尔折射率: 87.1463 cm^3
• 极化性: 32.74544 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.8
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4