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

• ChemBase编号: 367620
• 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)C2N(CCCc3ccccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCc1ccccc1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H26N6O/c29-22(24-19-11-13-20(14-12-19)28-17-23-25-26-28)21-10-4-5-15-27(21)16-6-9-18-7-2-1-3-8-18/h1-3,7-8,11-14,17,21H,4-6,9-10,15-16H2,(H,24,29)
• InChIKey: JAHXVDICRJQHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1053854
• LogD (pH = 7.4): 2.8770885
• Log P: 3.6599045
• 摩尔折射率: 117.1408 cm^3
• 极化性: 43.745827 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7