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

• ChemBase ID: 432548
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCC(c3ncncc3)CC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)c2ccncn2)cc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-28-16-9-14(8-15(10-16)26-12-21-23-24-26)22-18(27)25-6-3-13(4-7-25)17-2-5-19-11-20-17/h2,5,8-13H,3-4,6-7H2,1H3,(H,22,27)
• InChIKey: SASULSQWHBBIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810837
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6820504
• LogD (pH = 7.4): 0.6820759
• Log P: 0.6820778
• Molar Refractivity: 105.8412 cm^3
• Polarizability: 38.676254 Å^3
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.19
• LOG S: -3.45
• Polar Surface Area: 110.95 Å^2
• Rotatable Bonds: 4