3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase ID: 509083
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-16-7-2-3-9-18(16)13-12-17-8-6-14-27(15-17)22(28)20-11-5-4-10-19(20)21-23-25-26-24-21/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,23,24,25,26)
• InChIKey: UBEDZCBZPFMXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• Synonyms: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1140847
• LogD (pH = 7.4): 2.7010286
• Log P: 4.3035
• Molar Refractivity: 123.2438 cm^3
• Polarizability: 41.94661 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.7
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5