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

• ChemBase ID: 734131
• Molecular Formular: C19H25N7O3
• Molecular Mass: 399.4469
• Monoisotopic Mass: 399.2018877
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(CC(=O)N3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CC(=O)N1CCOCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H25N7O3/c27-18(25-7-9-29-10-8-25)13-24-6-2-3-15(12-24)19(28)21-16-4-1-5-17(11-16)26-14-20-22-23-26/h1,4-5,11,14-15H,2-3,6-10,12-13H2,(H,21,28)
• InChIKey: UYFCZNYSFKMQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72807
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4250536
• LogD (pH = 7.4): -0.70985895
• Log P: -0.20919383
• Molar Refractivity: 110.2029 cm^3
• Polarizability: 40.97089 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.24
• LOG S: -3.22
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5