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

• ChemBase编号: 646022
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(c2sc(cc2)CN2CCCCC2)n(ccn1)CCn1nccc1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(s1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C18H23N5S/c1-2-9-21(10-3-1)15-16-5-6-17(24-16)18-19-8-12-22(18)13-14-23-11-4-7-20-23/h4-8,11-12H,1-3,9-10,13-15H2
• InChIKey: FJUDWKOYWSVXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28498727
• LogD (pH = 7.4): 1.4817284
• Log P: 3.0341535
• 摩尔折射率: 119.3622 cm^3
• 极化性: 37.8453 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.31
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6