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

• ChemBase编号: 728300
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(CC3COCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H24N6O2/c25-18(15-5-8-23(9-6-15)11-14-7-10-26-12-14)20-16-1-3-17(4-2-16)24-13-19-21-22-24/h1-4,13-15H,5-12H2,(H,20,25)
• InChIKey: KEVCICIBPDGJSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6759605
• LogD (pH = 7.4): -1.56619
• Log P: 0.75378126
• 摩尔折射率: 102.1759 cm^3
• 极化性: 37.883163 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.76
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5