1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 559839
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C19H21N5OS/c25-19(17-9-2-1-8-16(17)18-20-22-23-21-18)24-12-4-3-6-14(24)10-11-15-7-5-13-26-15/h1-2,5,7-9,13-14H,3-4,6,10-12H2,(H,20,21,22,23)
• InChIKey: CSJJLDSQLFLKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[2-(1H-tetrazol-5-yl)benzoyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 摩尔折射率: 115.1167 cm^3
• 极化性: 38.913982 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.133194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6430411
• LogD (pH = 7.4): 2.2300425
• Log P: 3.832516

Provided by Chembridge

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.01