N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-4-amine

• ChemBase ID: 551437
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1c(NC2CCN(CC2)CCc2ccccc2)ccnc1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)Nc1ccncn1
• InChI: InChI=1S/C17H22N4/c1-2-4-15(5-3-1)7-11-21-12-8-16(9-13-21)20-17-6-10-18-14-19-17/h1-6,10,14,16H,7-9,11-13H2,(H,18,19,20)
• InChIKey: QAPUDQAKDUGTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-4-amine
• Synonyms: N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.654448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1709377
• LogD (pH = 7.4): 0.6622037
• Log P: 2.1569116
• Molar Refractivity: 88.0483 cm^3
• Polarizability: 32.89623 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -1.99
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5