1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 411566
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1nn(cn1)CCCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCCn1cnnn1
• InChI: InChI=1S/C18H26N6O/c1-14-7-8-16(11-15(14)2)20-17-5-3-9-23(12-17)18(25)6-4-10-24-13-19-21-22-24/h7-8,11,13,17,20H,3-6,9-10,12H2,1-2H3
• InChIKey: WUBKIMPBFIBILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: N-(3,4-dimethylphenyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6248939
• LogD (pH = 7.4): 1.7616287
• Log P: 1.7636847
• Molar Refractivity: 112.2656 cm^3
• Polarizability: 36.71955 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: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.45
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6