1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 602538
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C22H23N5O2/c28-21(12-14-27-16-23-24-25-27)26-13-4-7-20(15-26)22(29)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,16,20H,4,7,12-15H2
• InChIKey: VWTBLOZVXUURBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 4-biphenylyl{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.387398
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3385997
• LogD (pH = 7.4): 2.3385997
• Log P: 2.3385997
• Molar Refractivity: 123.1154 cm^3
• Polarizability: 43.034897 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.46
• LOG S: -3.42
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 6