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

• ChemBase编号: 400774
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(n(ncc1)C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cn1nccc1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H23N3S/c1-18-15(9-10-17-18)13-19-11-3-2-5-14(19)7-8-16-6-4-12-20-16/h4,6,9-10,12,14H,2-3,5,7-8,11,13H2,1H3
• InChIKey: IYPPUPQSKVMLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2-methylpyrazol-3-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.60832286
• LogD (pH = 7.4): 2.3451197
• Log P: 3.5432212
• 摩尔折射率: 96.2063 cm^3
• 极化性: 32.587112 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: 3.4
• LOG S: -3.2
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5