1-[(5-methylfuran-2-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 646477
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(o1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H22N6O2/c1-14-2-7-18(27-14)12-24-10-8-15(9-11-24)19(26)21-16-3-5-17(6-4-16)25-13-20-22-23-25/h2-7,13,15H,8-12H2,1H3,(H,21,26)
• InChIKey: XKMNCIXVIVVPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-2-furyl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

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): -1.1054306
• LogD (pH = 7.4): 0.65497726
• Log P: 1.7192874
• 摩尔折射率: 105.7354 cm^3
• 极化性: 38.773083 Å^3
• 极化表面积: 89.08 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: 1.6
• LOG S: -3.24
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5