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

• ChemBase编号: 547007
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H23N5OS/c26-20(17-8-6-16(7-9-17)14-24-15-21-22-23-24)25-12-2-1-4-18(25)10-11-19-5-3-13-27-19/h3,5-9,13,15,18H,1-2,4,10-12,14H2
• InChIKey: WMEDBHYHQRTGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6558945
• LogD (pH = 7.4): 3.6558948
• Log P: 3.6558948
• 摩尔折射率: 119.8437 cm^3
• 极化性: 39.998997 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6