4-[3-(2-phenylethyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 835822
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1c(N2CC(CCc3ccccc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4/c18-17-19-11-10-16(20-17)21-12-4-7-15(13-21)9-8-14-5-2-1-3-6-14/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H2,18,19,20)
• InChIKey: LBTBVAZVSLCXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-phenylethyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(2-phenylethyl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4-[3-(2-phenylethyl)-1-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5240529
• LogD (pH = 7.4): 3.592372
• Log P: 3.840377
• Molar Refractivity: 88.0214 cm^3
• Polarizability: 32.50165 Å^3
• Polar Surface Area: 55.04 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: 3.79
• LOG S: -4.5
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4