1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 609749
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1)Cc1ccsc1
• InChI: InChI=1S/C16H21N3OS/c20-16(11-14-5-10-21-12-14)19-7-2-1-3-15(19)4-8-18-9-6-17-13-18/h5-6,9-10,12-13,15H,1-4,7-8,11H2
• InChIKey: XZOYQLINJJBJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3760381
• LogD (pH = 7.4): 1.8402106
• Log P: 1.9088655
• 摩尔折射率: 84.7051 cm^3
• 极化性: 32.44317 Å^3
• 极化表面积: 38.13 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: 1.95
• LOG S: -3.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5