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

• ChemBase ID: 731325
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-16(2)17-9-11-18(12-10-17)23-19-6-5-13-26(14-19)22(28)15-27-24-20-7-3-4-8-21(20)25-27/h3-4,7-12,16,19,23H,5-6,13-15H2,1-2H3
• InChIKey: XSXOEAQKRJLUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4866602
• LogD (pH = 7.4): 3.5885806
• Log P: 3.5900488
• Molar Refractivity: 122.9812 cm^3
• Polarizability: 43.32982 Å^3
• Polar Surface Area: 63.05 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: 4.79
• LOG S: -5.47
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4