1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 779579
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(C(=O)N2CCN(C(=O)C3CN(Cc4occc4)CCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H24N6O3/c25-17(14-3-1-5-22(11-14)12-15-4-2-10-27-15)23-6-8-24(9-7-23)18(26)16-19-13-20-21-16/h2,4,10,13-14H,1,3,5-9,11-12H2,(H,19,20,21)
• InChIKey: QJHACAMAMHCUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.059819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9069014
• LogD (pH = 7.4): -1.1922568
• Log P: -0.80894107
• 摩尔折射率: 100.3493 cm^3
• 极化性: 37.18075 Å^3
• 极化表面积: 98.57 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.39
• 极化表面积: 98.57 Å^2
• 可自由旋转的化学键: 4