1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 658403
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C(=O)(c1oc(cc1)Cn1cncc1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H23N3O2S/c24-20(19-9-7-17(25-19)14-22-12-10-21-15-22)23-11-2-1-4-16(23)6-8-18-5-3-13-26-18/h3,5,7,9-10,12-13,15-16H,1-2,4,6,8,11,14H2
• InChIKey: DEYGXWDKSZRIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): 2.835707
• LogD (pH = 7.4): 3.3002918
• Log P: 3.3618827
• 摩尔折射率: 102.487 cm^3
• 极化性: 38.628155 Å^3
• 极化表面积: 51.27 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: 2.84
• LOG S: -4.32
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6