N-(1H-1,2,3-benzotriazol-4-yl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide

• ChemBase ID: 679075
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc2c1nn[nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-26(2)14-15-9-11-16(12-10-15)19-8-3-4-13-27(19)21(28)22-17-6-5-7-18-20(17)24-25-23-18/h5-7,9-12,19H,3-4,8,13-14H2,1-2H3,(H,22,28)(H,23,24,25)
• InChIKey: NJONCMVYOYAWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.35111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07762067
• LogD (pH = 7.4): 1.6800344
• Log P: 2.3813336
• Molar Refractivity: 112.3587 cm^3
• Polarizability: 43.071434 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.98
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 4