N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 536457
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(C(=O)NC2CCN(Cc3cnccc3)CC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O2S/c26-18(17-4-3-16(27-17)12-28-19-21-13-22-24-19)23-15-5-8-25(9-6-15)11-14-2-1-7-20-10-14/h1-4,7,10,13,15H,5-6,8-9,11-12H2,(H,23,26)(H,21,22,24)
• InChIKey: QHRHOWCTYXXMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 7.8000307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0561595
• LogD (pH = 7.4): -0.3304532
• Log P: -0.022717625
• 摩尔折射率: 110.4273 cm^3
• 极化性: 41.044403 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.77
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7