4-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine

• ChemBase ID: 790360
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)ccn1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccnc(c1)n1cnnn1)C
• InChI: InChI=1S/C22H24N6O3/c1-15(2)31-19-7-3-5-16(11-19)21(29)18-6-4-10-27(13-18)22(30)17-8-9-23-20(12-17)28-14-24-25-26-28/h3,5,7-9,11-12,14-15,18H,4,6,10,13H2,1-2H3
• InChIKey: OYYNSTCECWHZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-2-(1H-1,2,3,4-tetrazol-1-yl)pyridine
• IUPAC Traditional name: 4-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-2-(1,2,3,4-tetrazol-1-yl)pyridine
• Synonyms: (3-isopropoxyphenyl){1-[2-(1H-tetrazol-1-yl)isonicotinoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242502
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2844162
• LogD (pH = 7.4): 2.2844164
• Log P: 2.2844164
• Molar Refractivity: 117.6969 cm^3
• Polarizability: 43.13697 Å^3
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.31
• LOG S: -3.94
• Polar Surface Area: 103.1 Å^2
• Rotatable Bonds: 5