N-(1H-1,2,3-benzotriazol-4-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 642343
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C18H21N5OS/c24-18(19-15-7-3-8-16-17(15)21-22-20-16)23-11-2-1-5-13(23)9-10-14-6-4-12-25-14/h3-4,6-8,12-13H,1-2,5,9-11H2,(H,19,24)(H,20,21,22)
• InChIKey: LITLJGRJKSLAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-4-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-4-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-4-yl-2-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.48854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9330807
• LogD (pH = 7.4): 3.9003313
• Log P: 3.9335167
• 摩尔折射率: 100.2159 cm^3
• 极化性: 38.350937 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4