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

• ChemBase编号: 509861
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N6OS/c26-19(21-15-5-3-7-17(13-15)25-14-20-22-23-25)24-11-2-1-6-16(24)9-10-18-8-4-12-27-18/h3-5,7-8,12-14,16H,1-2,6,9-11H2,(H,21,26)
• InChIKey: TYANKPBVBWSWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.131815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6429045
• LogD (pH = 7.4): 3.6429038
• Log P: 3.6429048
• 摩尔折射率: 109.1507 cm^3
• 极化性: 40.24971 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5