4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 610217
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cscc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C14H20N4S/c1-17-11-15-16-14(17)8-12-2-5-18(6-3-12)9-13-4-7-19-10-13/h4,7,10-12H,2-3,5-6,8-9H2,1H3
• InChIKey: VSIOJPSQTBOMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6073006
• LogD (pH = 7.4): 0.09767829
• Log P: 1.4212073
• 摩尔折射率: 80.5862 cm^3
• 极化性: 29.877502 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4