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

• ChemBase编号: 600514
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(c3cc(ccc3)C)CCC2)ccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C21H23N5O/c1-15-6-3-7-17(12-15)19-9-5-11-25(14-19)21(27)18-8-4-10-20(13-18)26-16(2)22-23-24-26/h3-4,6-8,10,12-13,19H,5,9,11,14H2,1-2H3
• InChIKey: LHXUSJBCJQXGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2942913
• LogD (pH = 7.4): 3.2942917
• Log P: 3.2942917
• 摩尔折射率: 108.0552 cm^3
• 极化性: 40.088696 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.64
• LOG S: -4.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3