1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(pentan-2-yl)piperidin-4-amine

• ChemBase ID: 557513
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC(CCC)C)CC1
• Canonical SMILES: CCCC(NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C21H30N4/c1-4-6-16(2)23-19-10-13-25(14-11-19)20-8-5-7-18(15-20)21-9-12-22-17(3)24-21/h5,7-9,12,15-16,19,23H,4,6,10-11,13-14H2,1-3H3
• InChIKey: GESVFJUFKRFAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(pentan-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(pentan-2-yl)piperidin-4-amine
• Synonyms: N-(1-methylbutyl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7282569
• LogD (pH = 7.4): 1.0956222
• Log P: 4.1011286
• Molar Refractivity: 104.9883 cm^3
• Polarizability: 41.68593 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -3.94
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6