N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 509883
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c(n[nH]c1NC(=O)N1CCN(CC2CCN(CC2)C)CC1)c1occc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H27N7O2/c1-23-6-4-14(5-7-23)13-24-8-10-25(11-9-24)18(26)20-17-19-16(21-22-17)15-3-2-12-27-15/h2-3,12,14H,4-11,13H2,1H3,(H2,19,20,21,22,26)
• InChIKey: AKNKPYKJNPURPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 6.6706243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6095858
• LogD (pH = 7.4): -0.88208604
• Log P: -0.20749778
• 摩尔折射率: 115.8471 cm^3
• 极化性: 39.465637 Å^3
• 极化表面积: 93.53 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: 2
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4