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

• ChemBase ID: 457123
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CC(c3ncncc3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H20N8O/c1-13-22-23-24-26(13)16-6-4-15(5-7-16)21-18(27)25-10-2-3-14(11-25)17-8-9-19-12-20-17/h4-9,12,14H,2-3,10-11H2,1H3,(H,21,27)
• InChIKey: CPFNVLHCMYGHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1186942
• LogD (pH = 7.4): 1.1187209
• Log P: 1.1187212
• Molar Refractivity: 103.6647 cm^3
• Polarizability: 37.89366 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.25
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 3