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

• ChemBase编号: 764104
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(scc(c1)CN1C(CCn2nccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H23N3OS/c1-14(21)17-11-15(13-22-17)12-19-8-3-2-5-16(19)6-10-20-9-4-7-18-20/h4,7,9,11,13,16H,2-3,5-6,8,10,12H2,1H3
• InChIKey: HLSAWVVYRNSXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23100251
• LogD (pH = 7.4): 1.978102
• Log P: 2.5848453
• 摩尔折射率: 101.5634 cm^3
• 极化性: 34.579987 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6