1-[5-(methoxymethyl)furan-2-carbonyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 441603
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2oc(cc2)COC)CC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C17H24N4O3S/c1-20-15(18-19-17(20)25-3)10-12-6-8-21(9-7-12)16(22)14-5-4-13(24-14)11-23-2/h4-5,12H,6-11H2,1-3H3
• InChIKey: XMFKPSVATQPTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1655045
• LogD (pH = 7.4): 1.1658483
• Log P: 1.1658527
• 摩尔折射率: 99.8772 cm^3
• 极化性: 36.910587 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.1
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6