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

• ChemBase编号: 862850
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3cocc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cocc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N6O2/c25-18(15-3-2-7-23(11-15)10-14-6-8-26-12-14)20-16-4-1-5-17(9-16)24-13-19-21-22-24/h1,4-6,8-9,12-13,15H,2-3,7,10-11H2,(H,20,25)
• InChIKey: HZXMJENQHYPSNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0812571
• LogD (pH = 7.4): 0.677191
• Log P: 1.7556324
• 摩尔折射率: 100.5542 cm^3
• 极化性: 37.011013 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: 7
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.77
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5