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

• ChemBase编号: 376974
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C17H22N6OS/c1-21-13-19-20-17(21)25-16-3-2-15(24-16)11-22-7-4-14(5-8-22)10-23-9-6-18-12-23/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3
• InChIKey: PABQMMXCPUMETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: 4-(1H-imidazol-1-ylmethyl)-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): -1.5476018
• LogD (pH = 7.4): 0.6813905
• Log P: 1.4576234
• 摩尔折射率: 100.6605 cm^3
• 极化性: 37.585564 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.1
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6