1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 532921
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1n[nH]c(n1)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)Cc1nnn[nH]1
• InChI: InChI=1S/C15H19N5OS/c1-11-4-2-3-5-13(11)22-12-6-8-20(9-7-12)15(21)10-14-16-18-19-17-14/h2-5,12H,6-10H2,1H3,(H,16,17,18,19)
• InChIKey: ORKFKTSVTPNICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 4-[(2-methylphenyl)thio]-1-(1H-tetrazol-5-ylacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 4.250312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51192504
• LogD (pH = 7.4): 0.02905789
• Log P: 1.6287034
• 摩尔折射率: 90.1385 cm^3
• 极化性: 33.18137 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4