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

• ChemBase ID: 620961
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC2CCCCC2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NC1CCCCC1
• InChI: InChI=1S/C22H30N4/c1-17-23-13-10-22(24-17)18-6-5-9-21(16-18)26-14-11-20(12-15-26)25-19-7-3-2-4-8-19/h5-6,9-10,13,16,19-20,25H,2-4,7-8,11-12,14-15H2,1H3
• InChIKey: NIEKVOXRRRWZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7494635
• LogD (pH = 7.4): 1.0654427
• Log P: 4.1239033
• Molar Refractivity: 107.7101 cm^3
• Polarizability: 42.790638 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -4.15
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4