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

• ChemBase ID: 696510
• Molecular Formular: C17H21N9O2
• Molecular Mass: 383.40774
• Monoisotopic Mass: 383.18182096
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc(n3nnnc3)cc(c2)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)N2CCCC(C2)c2[nH]nc(n2)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H21N9O2/c1-11-19-16(22-21-11)12-4-3-5-25(9-12)17(27)20-13-6-14(8-15(7-13)28-2)26-10-18-23-24-26/h6-8,10,12H,3-5,9H2,1-2H3,(H,20,27)(H,19,21,22)
• InChIKey: HRHCYHQHSUYUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075785
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0213189
• LogD (pH = 7.4): 1.0127243
• Log P: 1.0215349
• Molar Refractivity: 106.358 cm^3
• Polarizability: 38.18931 Å^3
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.04
• LOG S: -3.34
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 4