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

• ChemBase编号: 579012
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H19N5O2S/c1-24-14-6-4-12(5-7-14)16(23)13-3-2-8-20(9-13)15(22)10-21-11-17-18-19-21/h4-7,11,13H,2-3,8-10H2,1H3
• InChIKey: MFADBUIBSZEHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.394644
• 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: 35.17444 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: -2.0
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4