3-(4-methoxy-2-methylbenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 593636
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(C(=O)c3c(cc(cc3)OC)C)CCC2)cc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H23N5O3/c1-15-12-19(30-2)9-10-20(15)21(28)17-4-3-11-26(13-17)22(29)16-5-7-18(8-6-16)27-14-23-24-25-27/h5-10,12,14,17H,3-4,11,13H2,1-2H3
• InChIKey: XEBFCSONVOMKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-2-methylbenzoyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(4-methoxy-2-methylbenzoyl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• Synonyms: (4-methoxy-2-methylphenyl){1-[4-(1H-tetrazol-1-yl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.67542
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6476696
• LogD (pH = 7.4): 2.6476698
• Log P: 2.6476698
• Molar Refractivity: 115.4141 cm^3
• Polarizability: 42.750916 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.99
• LOG S: -3.8
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4