2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 357492
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC(CSC)CCC2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H23N5OS/c1-13-18-19-20-22(13)16-7-5-14(6-8-16)10-17(23)21-9-3-4-15(11-21)12-24-2/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: NWMRVMICUGHVPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.870488
• LogD (pH = 7.4): 1.8704884
• Log P: 1.8704884
• 摩尔折射率: 99.4799 cm^3
• 极化性: 37.53102 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: 1.98
• LOG S: -3.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5