N-[4-(propan-2-yl)phenyl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine

• ChemBase ID: 460382
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H28N6O/c1-17(2)19-9-11-21(12-10-19)25-22-4-3-13-28(15-22)23(30)20-7-5-18(6-8-20)14-29-16-24-26-27-29/h5-12,16-17,22,25H,3-4,13-15H2,1-2H3
• InChIKey: NYZJRBWMNWZPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.259765
• LogD (pH = 7.4): 3.3588278
• Log P: 3.36025
• Molar Refractivity: 132.7038 cm^3
• Polarizability: 44.23592 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -5.69
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5