1-(oxolane-3-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 619792
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nnn(c1)CC1CCN(C(=O)C2COCC2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cscc1)C1COCC1
• InChI: InChI=1S/C17H22N4O2S/c22-17(14-3-7-23-11-14)20-5-1-13(2-6-20)9-21-10-16(18-19-21)15-4-8-24-12-15/h4,8,10,12-14H,1-3,5-7,9,11H2
• InChIKey: ZNIGTRTZVFJMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-3-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(oxolane-3-carbonyl)-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-(tetrahydro-3-furanylcarbonyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6803924
• LogD (pH = 7.4): 1.6803935
• Log P: 1.6803935
• 摩尔折射率: 103.7244 cm^3
• 极化性: 36.509438 Å^3
• 极化表面积: 60.25 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: 0.97
• LOG S: -2.56
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4