1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 478204
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(c(nc[nH]1)C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H23N3S/c1-13-16(18-12-17-13)11-19-9-3-2-5-14(19)7-8-15-6-4-10-20-15/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,17,18)
• InChIKey: URFUKCXCUPOHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.08104684
• LogD (pH = 7.4): 1.7589761
• Log P: 3.1282613
• 摩尔折射率: 84.8492 cm^3
• 极化性: 32.59829 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.02
• LOG S: -2.88
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5