2-(1H-1,2,3,4-tetrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 742665
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2CCN(CC2)C2CCSCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(16-4-2-1-3-15(16)17-20-22-23-21-17)19-13-5-9-24(10-6-13)14-7-11-26-12-8-14/h1-4,13-14H,5-12H2,(H,19,25)(H,20,21,22,23)
• InChIKey: JTZOWYOZNAKWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• IUPAC传统名: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1235666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.822499
• LogD (pH = 7.4): -0.79879576
• Log P: -0.80314916
• 摩尔折射率: 117.2995 cm^3
• 极化性: 40.051086 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4