2-(3-methoxypropyl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase ID: 424739
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2C(CCCOC)CCCC2)cc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-20-21-22-24(15)14-16-8-10-17(11-9-16)19(25)23-12-4-3-6-18(23)7-5-13-26-2/h8-11,18H,3-7,12-14H2,1-2H3
• InChIKey: MWVIUZQIZPPOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine
• Synonyms: 2-(3-methoxypropyl)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9387213
• LogD (pH = 7.4): 1.938722
• Log P: 1.9387221
• Molar Refractivity: 113.8254 cm^3
• Polarizability: 37.8943 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.23
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7