N-[3-(1H-imidazol-1-yl)propyl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 517802
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1(nccc1)c1ccc(N2CCC(CC2)NCCCn2cncc2)cc1
• Canonical SMILES: C(NC1CCN(CC1)c1ccc(cc1)n1cccn1)CCn1ccnc1
• InChI: InChI=1S/C20H26N6/c1(12-24-16-11-21-17-24)9-22-18-7-14-25(15-8-18)19-3-5-20(6-4-19)26-13-2-10-23-26/h2-6,10-11,13,16-18,22H,1,7-9,12,14-15H2
• InChIKey: SQQXXULGZZIMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-1-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1123927
• LogD (pH = 7.4): -1.107804
• Log P: 1.777753
• Molar Refractivity: 105.8106 cm^3
• Polarizability: 40.411625 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -2.69
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 7