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

• ChemBase ID: 675864
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C22H22FN5O2/c23-20-13-17(8-9-19(20)16-5-2-1-3-6-16)22(30)18-7-4-11-27(14-18)21(29)10-12-28-15-24-25-26-28/h1-3,5-6,8-9,13,15,18H,4,7,10-12,14H2
• InChIKey: JEWATESOOMOJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.222624
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4813015
• LogD (pH = 7.4): 2.4813018
• Log P: 2.4813018
• Molar Refractivity: 123.3318 cm^3
• Polarizability: 42.70234 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: 3.68
• LOG S: -3.84
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 6