4-[3-(furan-2-yl)-5-[5-(methoxymethyl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 524235
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1occc1)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)c1nc(nn1C1CCN(CC1)C)c1ccco1
• InChI: InChI=1S/C18H22N4O2S/c1-21-9-7-13(8-10-21)22-18(16-6-5-14(25-16)12-23-2)19-17(20-22)15-4-3-11-24-15/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: FXCZQCHROGTQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-5-[5-(methoxymethyl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-(furan-2-yl)-5-[5-(methoxymethyl)thiophen-2-yl]-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-{3-(2-furyl)-5-[5-(methoxymethyl)-2-thienyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56394887
• LogD (pH = 7.4): 1.0147679
• Log P: 2.7948728
• 摩尔折射率: 130.7313 cm^3
• 极化性: 38.494198 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5