1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 515401
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC(CC2)CSC)cc1
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C17H23N5OS/c1-13-18-19-20-22(13)11-14-3-5-16(6-4-14)17(23)21-9-7-15(8-10-21)12-24-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: GDMQZWXFPJCOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-[(methylsulfanyl)methyl]piperidine
• 别名: 1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4-[(methylthio)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9152802
• LogD (pH = 7.4): 1.9152809
• Log P: 1.9152809
• 摩尔折射率: 110.6816 cm^3
• 极化性: 36.572807 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5