1-(3-benzoylpiperidin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase ID: 485823
• Molecular Formular: C21H28N6O3
• Molecular Mass: 412.48542
• Monoisotopic Mass: 412.22228879
• SMILES: c1(n(nnn1)CCC(=O)N1CC(C(=O)c2ccccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N6O3/c28-20(8-10-27-19(22-23-24-27)16-25-11-13-30-14-12-25)26-9-4-7-18(15-26)21(29)17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: OCXNEAGKDADYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylpiperidin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-(3-benzoylpiperidin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• Synonyms: (1-{3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanoyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39456
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.43579438
• LogD (pH = 7.4): 0.48674732
• Log P: 0.4874372
• Molar Refractivity: 124.9234 cm^3
• Polarizability: 42.827724 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.02
• LOG S: -0.52
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7