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

• ChemBase编号: 768463
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: N1(C(=O)CCc2cscc2)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCc1cscc1
• InChI: InChI=1S/C17H23N3OS/c21-17(3-2-16-7-13-22-14-16)19-10-4-15(5-11-19)6-12-20-9-1-8-18-20/h1,7-9,13-15H,2-6,10-12H2
• InChIKey: YYZQWTINJGVUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5412362
• LogD (pH = 7.4): 2.5413706
• Log P: 2.5413725
• 摩尔折射率: 100.6084 cm^3
• 极化性: 34.198025 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6