3-(1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)propanamide

• ChemBase ID: 672613
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N6O/c23-21(29)13-10-17-5-4-14-27(15-17)22-24-25-26-28(22)16-18-8-11-20(12-9-18)19-6-2-1-3-7-19/h1-3,6-9,11-12,17H,4-5,10,13-16H2,(H2,23,29)
• InChIKey: LFCSLZOXIBIYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 3-(1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}piperidin-3-yl)propanamide
• Synonyms: 3-{1-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4939954
• LogD (pH = 7.4): 3.493996
• Log P: 3.493996
• Molar Refractivity: 126.4885 cm^3
• Polarizability: 44.03496 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.73
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 7