N-[4-(propan-2-yl)phenyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 865164
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: N1(c2ncccn2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C18H24N4/c1-14(2)15-6-8-16(9-7-15)21-17-5-3-12-22(13-17)18-19-10-4-11-20-18/h4,6-11,14,17,21H,3,5,12-13H2,1-2H3
• InChIKey: WFGLAWDDPOSBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7194233
• LogD (pH = 7.4): 3.8201954
• Log P: 3.821638
• Molar Refractivity: 92.7817 cm^3
• Polarizability: 34.34863 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: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -4.86
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4