3-(5-fluoro-2-methoxybenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 434306
• Molecular Formular: C22H22FN5O3
• Molecular Mass: 423.4401832
• Monoisotopic Mass: 423.17066781
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1)F
• InChI: InChI=1S/C22H22FN5O3/c1-31-20-9-8-18(23)11-19(20)21(29)17-3-2-10-27(13-17)22(30)16-6-4-15(5-7-16)12-28-14-24-25-26-28/h4-9,11,14,17H,2-3,10,12-13H2,1H3
• InChIKey: OBWMSGWMNNDWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methoxybenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(5-fluoro-2-methoxybenzoyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: (5-fluoro-2-methoxyphenyl){1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658931
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3434649
• LogD (pH = 7.4): 2.343465
• Log P: 2.343465
• Molar Refractivity: 125.7436 cm^3
• Polarizability: 41.80559 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.78
• LOG S: -3.74
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5