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

• ChemBase ID: 501372
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NC2CCC2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NC1CCC1
• InChI: InChI=1S/C20H26N4/c1-15-21-11-8-20(22-15)16-4-2-7-19(14-16)24-12-9-18(10-13-24)23-17-5-3-6-17/h2,4,7-8,11,14,17-18,23H,3,5-6,9-10,12-13H2,1H3
• InChIKey: UMCCDOOPKFBARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08326526
• LogD (pH = 7.4): 0.44866604
• Log P: 3.2834249
• Molar Refractivity: 98.5081 cm^3
• Polarizability: 39.09717 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: 2.86
• LOG S: -2.99
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4