N-[2-(1-benzylpiperidin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 634597
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1c(ccnc1)NCCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)CCNc1ccncn1
• InChI: InChI=1S/C18H24N4/c1-2-4-17(5-3-1)14-22-12-8-16(9-13-22)6-11-20-18-7-10-19-15-21-18/h1-5,7,10,15-16H,6,8-9,11-14H2,(H,19,20,21)
• InChIKey: BSGLBRNXHJNACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8871355
• LogD (pH = 7.4): 0.7322882
• Log P: 2.695466
• Molar Refractivity: 92.7893 cm^3
• Polarizability: 34.81784 Å^3
• Polar Surface Area: 41.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -2.71
• Polar Surface Area: 41.05 Å^2