2-(1-propylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 346167
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(C(=O)N2CCN(C(=O)CC3CCN(CC3)CCC)CC2)nc[nH]n1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H28N6O2/c1-2-5-21-6-3-14(4-7-21)12-15(24)22-8-10-23(11-9-22)17(25)16-18-13-19-20-16/h13-14H,2-12H2,1H3,(H,18,19,20)
• InChIKey: AZSPUWQACJTYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(1-propyl-4-piperidinyl)acetyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.194684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2673976
• LogD (pH = 7.4): -1.8218775
• Log P: -1.1251103
• 摩尔折射率: 97.3475 cm^3
• 极化性: 36.20666 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.76
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5