N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 582684
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(ncccn1)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CCN1CCCC(C1)CNc1ncccn1
• InChI: InChI=1S/C18H24N4/c1-2-6-16(7-3-1)9-13-22-12-4-8-17(15-22)14-21-18-19-10-5-11-20-18/h1-3,5-7,10-11,17H,4,8-9,12-15H2,(H,19,20,21)
• InChIKey: QGJNJLAOFKHNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine
• Synonyms: N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53354573
• LogD (pH = 7.4): 0.97868174
• Log P: 2.7433975
• Molar Refractivity: 92.4 cm^3
• Polarizability: 34.745953 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: 3.0
• LOG S: -3.25
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6