4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 427920
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cscc2)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C15H21N3S/c1-13-16-5-8-18(13)11-14-2-6-17(7-3-14)10-15-4-9-19-12-15/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3
• InChIKey: AQUXZEFOSNWOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[(2-methylimidazol-1-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8146677
• LogD (pH = 7.4): 0.5437507
• Log P: 2.1938386
• 摩尔折射率: 80.3377 cm^3
• 极化性: 30.753345 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.78
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4