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

• ChemBase ID: 704445
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1c(nccc1C1CCN(CC(c2ccccc2)C)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C18H24N4/c1-14(15-5-3-2-4-6-15)13-22-11-8-16(9-12-22)17-7-10-20-18(19)21-17/h2-7,10,14,16H,8-9,11-13H2,1H3,(H2,19,20,21)
• InChIKey: WVGKRSWVYALIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.75367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48857084
• LogD (pH = 7.4): 0.82707155
• Log P: 2.8956988
• Molar Refractivity: 91.5257 cm^3
• Polarizability: 34.66429 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: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -2.29
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4