1-[(5-methylthiophen-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 480606
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: N1(Cc2sc(cc2)C)C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H23N3S/c1-14-6-7-16(20-14)13-18-10-3-2-5-15(18)8-12-19-11-4-9-17-19/h4,6-7,9,11,15H,2-3,5,8,10,12-13H2,1H3
• InChIKey: ZLJPRACDCYSZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-methyl-2-thienyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.26043117
• LogD (pH = 7.4): 1.4487985
• Log P: 3.6730587
• 摩尔折射率: 96.2169 cm^3
• 极化性: 32.58963 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.94
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5