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

• ChemBase ID: 611873
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-15-9-10-17(12-16(15)2)22-18-6-5-11-25(13-18)21(27)14-26-23-19-7-3-4-8-20(19)24-26/h3-4,7-10,12,18,22H,5-6,11,13-14H2,1-2H3
• InChIKey: NYGKQYQZNGZMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2182183
• LogD (pH = 7.4): 3.3695648
• Log P: 3.3718822
• Molar Refractivity: 118.8728 cm^3
• Polarizability: 41.408222 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -5.12
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4