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

• ChemBase编号: 537474
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(CCC2)C)cc(c1)c1ccc(cc1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N5O/c1-15-5-7-17(8-6-15)18-10-19(12-20(11-18)26-14-22-23-24-26)21(27)25-9-3-4-16(2)13-25/h5-8,10-12,14,16H,3-4,9,13H2,1-2H3
• InChIKey: FKOCQIBMZQEFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.684648
• LogD (pH = 7.4): 3.6846483
• Log P: 3.6846483
• 摩尔折射率: 108.6557 cm^3
• 极化性: 41.536854 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3