3-(morpholine-4-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 661990
• Molecular Formular: C18H23N7O3
• Molecular Mass: 385.42032
• Monoisotopic Mass: 385.18623763
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CC(C(=O)N3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCOCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H23N7O3/c26-17(23-7-9-28-10-8-23)14-3-2-6-24(12-14)18(27)20-15-4-1-5-16(11-15)25-13-19-21-22-25/h1,4-5,11,13-14H,2-3,6-10,12H2,(H,20,27)
• InChIKey: SWDIETBVGRZKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(morpholin-4-ylcarbonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149924
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.013113924
• LogD (pH = 7.4): 0.013113552
• Log P: 0.01311429
• Molar Refractivity: 105.244 cm^3
• Polarizability: 38.76122 Å^3
• Polar Surface Area: 105.48 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: -0.22
• LOG S: -3.13
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3