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

• ChemBase ID: 485074
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: N1(C(=O)Nc2cc(n3nnnc3)cc(c2)OC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1cc(NC(=O)N2CC(C2)N2CCCCC2C)cc(c1)n1cnnn1
• InChI: InChI=1S/C18H25N7O2/c1-13-5-3-4-6-24(13)16-10-23(11-16)18(26)20-14-7-15(9-17(8-14)27-2)25-12-19-21-22-25/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,20,26)
• InChIKey: NXNYQLBTEYBAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79407
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0912423
• LogD (pH = 7.4): 0.6731861
• Log P: 1.3783437
• Molar Refractivity: 105.0703 cm^3
• Polarizability: 39.01553 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.2
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4