3-(2-phenylethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 474609
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(CCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(21-12-10-20(11-13-21)16-27-17-23-24-25-27)26-14-4-7-19(15-26)9-8-18-5-2-1-3-6-18/h1-3,5-6,10-13,17,19H,4,7-9,14-16H2
• InChIKey: UIJSJONULMWYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2-phenylethyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: 3-(2-phenylethyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6134572
• LogD (pH = 7.4): 3.6134574
• Log P: 3.6134574
• Molar Refractivity: 122.9296 cm^3
• Polarizability: 41.25534 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -4.41
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6