1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 584883
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(16-3-1-15(2-4-16)13-24-14-19-20-21-24)23-9-7-22(8-10-23)17-5-11-26-12-6-17/h1-4,14,17H,5-13H2
• InChIKey: BXXKRGHNDPFGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4-(thian-4-yl)piperazine
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1557384
• LogD (pH = 7.4): 0.5634611
• Log P: 1.074957
• 摩尔折射率: 117.5222 cm^3
• 极化性: 39.296158 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: 0.58
• LOG S: -2.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4