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

• ChemBase ID: 612127
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-5-2-3-7-20(16)19-6-4-12-25(14-19)21(27)18-10-8-17(9-11-18)13-26-15-22-23-24-26/h2-3,5,7-11,15,19H,4,6,12-14H2,1H3
• InChIKey: KOWLSBJBZLZGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2377412
• LogD (pH = 7.4): 3.2377415
• Log P: 3.2377415
• Molar Refractivity: 118.7688 cm^3
• Polarizability: 39.41189 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.06
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4