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

• ChemBase ID: 498061
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: n1(nccc1)c1ccc(N2CCC(CC2)NCCC(CC)C)cc1
• Canonical SMILES: CCC(CCNC1CCN(CC1)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H30N4/c1-3-17(2)9-13-21-18-10-15-23(16-11-18)19-5-7-20(8-6-19)24-14-4-12-22-24/h4-8,12,14,17-18,21H,3,9-11,13,15-16H2,1-2H3
• InChIKey: WXWLONXFLONZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5050406
• LogD (pH = 7.4): 0.95381045
• Log P: 3.866353
• Molar Refractivity: 102.0279 cm^3
• Polarizability: 39.645676 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.48
• LOG S: -4.4
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 9