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

• ChemBase编号: 864209
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1)c1ccc(NC(=O)N2CCC(CC2)CCn2nccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H22N8O/c27-18(21-16-2-4-17(5-3-16)26-14-19-22-23-26)24-11-6-15(7-12-24)8-13-25-10-1-9-20-25/h1-5,9-10,14-15H,6-8,11-13H2,(H,21,27)
• InChIKey: ATASOFFYEHWCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4270091
• LogD (pH = 7.4): 1.4271436
• Log P: 1.4271454
• 摩尔折射率: 116.2464 cm^3
• 极化性: 38.333206 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.46
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5