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

• ChemBase编号: 520753
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H19N5O2S/c1-24-14-7-3-2-6-13(14)16(23)12-5-4-8-20(9-12)15(22)10-21-11-17-18-19-21/h2-3,6-7,11-12H,4-5,8-10H2,1H3
• InChIKey: XZCITFSFQJSDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [2-(methylthio)phenyl][1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.08926
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0825787
• LogD (pH = 7.4): 1.0825788
• Log P: 1.0825788
• 摩尔折射率: 106.0387 cm^3
• 极化性: 35.17821 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.78
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4