2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(thian-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 413936
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H24N6OS/c25-18(13-15-1-3-17(4-2-15)24-14-19-20-21-24)23-9-7-22(8-10-23)16-5-11-26-12-6-16/h1-4,14,16H,5-13H2
• InChIKey: LWFSURGZIDNWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(thian-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(thian-4-yl)piperazin-1-yl]ethanone
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-4-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4183328
• LogD (pH = 7.4): 0.33774164
• Log P: 0.98860776
• 摩尔折射率: 106.4193 cm^3
• 极化性: 40.25304 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4