4-[(4-methylphenyl)sulfanyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase编号: 645435
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H21N5OS/c1-14-6-8-15(9-7-14)27-16-10-12-25(13-11-16)20(26)18-5-3-2-4-17(18)19-21-23-24-22-19/h2-9,16H,10-13H2,1H3,(H,21,22,23,24)
• InChIKey: RCLSUXJXXKXTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 4-[(4-methylphenyl)thio]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 4.133298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1063507
• LogD (pH = 7.4): 1.6932923
• Log P: 3.2957635
• 摩尔折射率: 121.7115 cm^3
• 极化性: 41.381256 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: 2.53
• LOG S: -4.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4