1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 844492
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: N1(C(=O)CCn2ncnc2)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCn1cncn1
• InChI: InChI=1S/C16H22N4OS/c21-16(8-10-19-13-17-12-18-19)20-9-2-1-4-14(20)6-7-15-5-3-11-22-15/h3,5,11-14H,1-2,4,6-10H2
• InChIKey: NVAUFDSZPDOEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-[2-(2-thienyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3504663
• LogD (pH = 7.4): 2.3507063
• Log P: 2.3507094
• 摩尔折射率: 99.3598 cm^3
• 极化性: 33.41252 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6