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

• ChemBase ID: 432387
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCC(Oc3ncccn3)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-13-3-4-14(26-12-21-23-24-26)11-16(13)22-18(27)25-9-5-15(6-10-25)28-17-19-7-2-8-20-17/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,22,27)
• InChIKey: LNIDYWANJXNIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.2830954
• Molar Refractivity: 105.9617 cm^3
• Polarizability: 38.60956 Å^3
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.285457
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.283085
• LogD (pH = 7.4): 1.2830948

供应商提供(Chembridge)

• Log P: 0.73
• LOG S: -2.6
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1