2-[2-(1H-imidazol-1-yl)ethyl]-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase编号: 828583
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(CCn3cncc3)CCCC2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H24N6OS/c1-22-14-20-21-18(22)26-17-6-5-16(25-17)12-24-9-3-2-4-15(24)7-10-23-11-8-19-13-23/h5-6,8,11,13-15H,2-4,7,9-10,12H2,1H3
• InChIKey: WOKPUXCWINROIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1154009
• LogD (pH = 7.4): 0.8567607
• Log P: 1.958954
• 摩尔折射率: 105.0881 cm^3
• 极化性: 39.42282 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.62
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7