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

• ChemBase编号: 387634
• 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)[C@H]2OCCC2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cscc1)[C@@H]1CCCO1
• InChI: InChI=1S/C17H22N4O2S/c22-17(16-2-1-8-23-16)20-6-3-13(4-7-20)10-21-11-15(18-19-21)14-5-9-24-12-14/h5,9,11-13,16H,1-4,6-8,10H2/t16-/m0/s1
• InChIKey: XAURUSUCJAYHHC-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9916803
• LogD (pH = 7.4): 1.9916811
• Log P: 1.9916811
• 摩尔折射率: 103.4684 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: 1.45
• LOG S: -2.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4