1-(furan-2-carbonyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 505362
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H26N6O3/c26-18(16-15-25(21-20-16)13-8-22-6-2-1-3-7-22)23-9-11-24(12-10-23)19(27)17-5-4-14-28-17/h4-5,14-15H,1-3,6-13H2
• InChIKey: UNQDYSFSCYCOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(2-furoyl)-4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.381241
• LogD (pH = 7.4): -0.6467198
• Log P: 0.56151843
• 摩尔折射率: 115.362 cm^3
• 极化性: 38.736454 Å^3
• 极化表面积: 87.71 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: 7
• 质子供体: 0
• Log P: 0.23
• LOG S: -1.72
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 5