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

• ChemBase编号: 435770
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCN1CCCCC1
• InChI: InChI=1S/C15H21N5O2S/c21-14(16-6-9-20-7-2-1-3-8-20)13-5-4-12(22-13)10-23-15-17-11-18-19-15/h4-5,11H,1-3,6-10H2,(H,16,21)(H,17,18,19)
• InChIKey: MIVVACNJEYMVLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7489524
• LogD (pH = 7.4): -0.017559137
• Log P: 0.30011073
• 摩尔折射率: 92.6816 cm^3
• 极化性: 34.206997 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.38
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7