5-(2,5-dimethylfuran-3-yl)-3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,2,4-triazine

• ChemBase编号: 366743
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(oc(c1)C)C)c1nc(N2CCC(Sc3c(C)cccc3)CC2)nnc1
• Canonical SMILES: Cc1cc(c(o1)C)c1cnnc(n1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H24N4OS/c1-14-6-4-5-7-20(14)27-17-8-10-25(11-9-17)21-23-19(13-22-24-21)18-12-15(2)26-16(18)3/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: VEHFYKBBLXCEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,2,4-triazine
• 别名: 5-(2,5-dimethyl-3-furyl)-3-{4-[(2-methylphenyl)thio]-1-piperidinyl}-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1731715
• LogD (pH = 7.4): 4.173204
• Log P: 4.1732044
• 摩尔折射率: 113.9567 cm^3
• 极化性: 43.0425 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -6.15
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4