1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 755240
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n12c(nnc1cccc2)C1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H24N4OS/c1-2-10-24-19(5-1)21-22-20(24)15-8-11-23(12-9-15)14-16-6-7-18(26-16)17-4-3-13-25-17/h1-2,5-7,10,15,17H,3-4,8-9,11-14H2
• InChIKey: LGLLOUPYMZRNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidin-4-yl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43182278
• LogD (pH = 7.4): 1.3006765
• Log P: 2.5199234
• 摩尔折射率: 106.3845 cm^3
• 极化性: 39.74701 Å^3
• 极化表面积: 42.66 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: 2.6
• LOG S: -3.1
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4