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

• ChemBase编号: 790781
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H21N5O/c1-14-6-4-7-15(12-14)16-8-5-11-25(13-16)20(26)18-10-3-2-9-17(18)19-21-23-24-22-19/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,22,23,24)
• InChIKey: CUUCIHAABMYMAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1332865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2249432
• LogD (pH = 7.4): 1.8118912
• Log P: 3.4143627
• 摩尔折射率: 114.0418 cm^3
• 极化性: 38.33677 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3