1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 574512
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1(nnnc1)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cn1cnnn1
• InChI: InChI=1S/C17H24N6O/c1-13(2)14-5-7-15(8-6-14)19-16-4-3-9-22(10-16)17(24)11-23-12-18-20-21-23/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3
• InChIKey: RXLFTAFUBYAMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: N-(4-isopropylphenyl)-1-(1H-tetrazol-1-ylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.352789
• LogD (pH = 7.4): 1.454709
• Log P: 1.4561772
• Molar Refractivity: 106.9196 cm^3
• Polarizability: 34.95601 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -3.52
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4