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

• ChemBase ID: 748644
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc(n2nnnc2)cc(c1C)C
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-12-8-15(26-11-20-23-24-26)10-16(14(12)3)21-19(27)25-7-5-4-6-18(25)17-9-13(2)28-22-17/h8-11,18H,4-7H2,1-3H3,(H,21,27)
• InChIKey: KMGXNGUIYPJDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8214028
• LogD (pH = 7.4): 2.8214035
• Log P: 2.821404
• Molar Refractivity: 108.9778 cm^3
• Polarizability: 39.213524 Å^3
• Polar Surface Area: 101.97 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: 1.59
• LOG S: -3.34
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 3