1-methyl-4-[5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]piperidine

• ChemBase编号: 742014
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)Cn1nnnc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1cnnn1)Cc1cccs1
• InChI: InChI=1S/C15H20N8S/c1-21-6-4-12(5-7-21)23-15(10-22-11-16-19-20-22)17-14(18-23)9-13-3-2-8-24-13/h2-3,8,11-12H,4-7,9-10H2,1H3
• InChIKey: FRRKPLKZIKPDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]piperidine
• IUPAC传统名: 1-methyl-4-[5-(1,2,3,4-tetrazol-1-ylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]piperidine
• 别名: 1-methyl-4-[5-(1H-tetrazol-1-ylmethyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8590053
• LogD (pH = 7.4): -0.095662504
• Log P: 1.1424521
• 摩尔折射率: 117.239 cm^3
• 极化性: 34.509083 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.57
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5