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

• ChemBase编号: 827474
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(C(=O)N2CCN(C(=O)CCC3CN(CCC3)C)CC2)nc[nH]n1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H26N6O2/c1-20-6-2-3-13(11-20)4-5-14(23)21-7-9-22(10-8-21)16(24)15-17-12-18-19-15/h12-13H,2-11H2,1H3,(H,17,18,19)
• InChIKey: CIDZJIDNSCNBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.170812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5030866
• LogD (pH = 7.4): -1.9349669
• Log P: -1.3264325
• 摩尔折射率: 92.5989 cm^3
• 极化性: 34.374115 Å^3
• 极化表面积: 85.43 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: 1
• Log P: -1.04
• LOG S: -2.06
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4