1-[2-({[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 670493
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCCN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24N8O2/c1-12-21-22-23-25(12)15-6-4-14(5-7-15)20-17(27)19-8-10-24-9-2-3-13(11-24)16(18)26/h4-7,13H,2-3,8-11H2,1H3,(H2,18,26)(H2,19,20,27)
• InChIKey: XGQNNDKGPKADDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-{2-[({[4-(5-methyl-1H-tetrazol-1-yl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548317
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.081514
• LogD (pH = 7.4): -1.3155658
• Log P: -0.2977042
• Molar Refractivity: 103.9392 cm^3
• Polarizability: 38.370934 Å^3
• Polar Surface Area: 131.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.21
• LOG S: -3.05
• Polar Surface Area: 131.06 Å^2
• Rotatable Bonds: 6