4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}thiomorpholine

• ChemBase编号: 685740
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCSCC1
• InChI: InChI=1S/C14H23N5OS/c20-14(18-8-10-21-11-9-18)13-12-19(16-15-13)7-6-17-4-2-1-3-5-17/h12H,1-11H2
• InChIKey: MNEGSLZDVGHAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}thiomorpholine
• IUPAC传统名: 4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}thiomorpholine
• 别名: 4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0085597
• LogD (pH = 7.4): -0.27405065
• Log P: 0.9342422
• 摩尔折射率: 97.3394 cm^3
• 极化性: 32.435448 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.63
• LOG S: -1.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4