N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 457880
• Molecular Formular: C22H25N7
• Molecular Mass: 387.4808
• Monoisotopic Mass: 387.21714384
• SMILES: n1nc2c(n1CCNC1CCN(c3ccc(n4cncc4)cc3)CC1)cccc2
• Canonical SMILES: c1ccc2c(c1)n(CCNC1CCN(CC1)c1ccc(cc1)n1cncc1)nn2
• InChI: InChI=1S/C22H25N7/c1-2-4-22-21(3-1)25-26-29(22)16-12-24-18-9-13-27(14-10-18)19-5-7-20(8-6-19)28-15-11-23-17-28/h1-8,11,15,17-18,24H,9-10,12-14,16H2
• InChIKey: UJOJMLOWIVEROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[4-(1H-imidazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1-[4-(imidazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[4-(1H-imidazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0999156
• LogD (pH = 7.4): 0.25110006
• Log P: 2.7416456
• Molar Refractivity: 135.8965 cm^3
• Polarizability: 45.23028 Å^3
• Polar Surface Area: 63.8 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: 2.91
• LOG S: -3.5
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6