1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 364178
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(C(=O)N2CCN(Cc3sc(cc3)C3OCCCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H23N5O2S/c23-17(16-18-12-19-20-16)22-8-6-21(7-9-22)11-13-4-5-15(25-13)14-3-1-2-10-24-14/h4-5,12,14H,1-3,6-11H2,(H,18,19,20)
• InChIKey: UCWFDHBUMSPEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.230744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0434058
• LogD (pH = 7.4): 1.772309
• Log P: 1.7659413
• 摩尔折射率: 98.1682 cm^3
• 极化性: 36.582 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4