1-[(3,4-dimethylphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 483619
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3cc(c(cc3)C)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(c(c1)C)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H26N6O/c1-16-3-4-18(13-17(16)2)14-27-11-9-19(10-12-27)22(29)24-20-5-7-21(8-6-20)28-15-23-25-26-28/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,24,29)
• InChIKey: CFZJHOZLSSVJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3,4-dimethylbenzyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29191792
• LogD (pH = 7.4): 1.8912886
• Log P: 3.4863222
• 摩尔折射率: 118.2772 cm^3
• 极化性: 43.663937 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.65
• LOG S: -4.78
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5